Command line
python /home/saxelrod/Repo/projects/chemprop/chemprop/train.py --config_path /home/saxelrod/chemprop_cov_2/models/cp3d_single_feats_no_mpnn_from_auc/config.json --data_path /home/saxelrod/chemprop_cov_2/scaffold_split/train_full.csv --dataset_type classification
Args
{'activation': 'ReLU',
 'aggregation': 'mean',
 'aggregation_norm': 100,
 'atom_descriptors': None,
 'atom_descriptors_path': None,
 'atom_descriptors_size': 0,
 'atom_features_size': 0,
 'atom_messages': False,
 'batch_size': 50,
 'bias': False,
 'cache_cutoff': 10000,
 'checkpoint_dir': None,
 'checkpoint_path': None,
 'checkpoint_paths': None,
 'class_balance': True,
 'config_path': '/home/saxelrod/chemprop_cov_2/models/cp3d_single_feats_no_mpnn_from_auc/config.json',
 'crossval_index_dir': None,
 'crossval_index_file': None,
 'crossval_index_sets': None,
 'cuda': True,
 'data_path': '/home/saxelrod/chemprop_cov_2/scaffold_split/train_full.csv',
 'dataset_type': 'classification',
 'depth': 3,
 'device': device(type='cuda', index=1),
 'dropout': 0.0,
 'ensemble_size': 1,
 'epochs': 300,
 'extra_metrics': [],
 'features_generator': None,
 'features_only': True,
 'features_path': ['/home/saxelrod/chemprop_cov_2/features/cp3d_single/train_auc.npz'],
 'features_scaling': False,
 'features_size': None,
 'ffn_hidden_size': 400,
 'ffn_num_layers': 3,
 'final_lr': 0.0001,
 'folds_file': None,
 'gpu': 1,
 'grad_clip': None,
 'hidden_size': 400,
 'ignore_columns': None,
 'init_lr': 0.0001,
 'log_frequency': 10,
 'max_data_size': None,
 'max_lr': 0.001,
 'metric': 'auc',
 'metrics': ['auc'],
 'minimize_score': False,
 'mpn_shared': False,
 'multiclass_num_classes': 3,
 'no_cache_mol': False,
 'no_cuda': False,
 'no_features_scaling': True,
 'num_folds': 10,
 'num_lrs': 1,
 'num_tasks': 1,
 'num_workers': 8,
 'number_of_molecules': 1,
 'pytorch_seed': 0,
 'quiet': True,
 'save_dir': '/home/saxelrod/chemprop_cov_2/models/cp3d_single_feats_no_mpnn_from_auc',
 'save_preds': False,
 'save_smiles_splits': False,
 'seed': 0,
 'separate_test_features_path': ['/home/saxelrod/chemprop_cov_2/features/cp3d_single/test_auc.npz'],
 'separate_test_path': '/home/saxelrod/chemprop_cov_2/scaffold_split/test_full.csv',
 'separate_val_features_path': ['/home/saxelrod/chemprop_cov_2/features/cp3d_single/val_auc.npz'],
 'separate_val_path': '/home/saxelrod/chemprop_cov_2/scaffold_split/val_full.csv',
 'show_individual_scores': False,
 'smiles_columns': [None],
 'split_sizes': (0.8, 0.1, 0.1),
 'split_type': 'random',
 'target_columns': None,
 'task_names': ['sars_cov_two_cl_protease_active'],
 'test': False,
 'test_fold_index': None,
 'train_data_size': None,
 'undirected': False,
 'use_input_features': True,
 'val_fold_index': None,
 'warmup_epochs': 2.0}
Loading data
Number of tasks = 1
Fold 0
Splitting data with seed 0
Class sizes
sars_cov_two_cl_protease_active 0: 89.69%, 1: 10.31%
Total size = 485 | train size = 485 | val size = 157 | test size = 162
With class_balance, effective train size = 100
Building model 0
MoleculeModel(
  (sigmoid): Sigmoid()
  (encoder): MPN()
  (ffn): Sequential(
    (0): Dropout(p=0.0, inplace=False)
    (1): Linear(in_features=300, out_features=400, bias=True)
    (2): ReLU()
    (3): Dropout(p=0.0, inplace=False)
    (4): Linear(in_features=400, out_features=400, bias=True)
    (5): ReLU()
    (6): Dropout(p=0.0, inplace=False)
    (7): Linear(in_features=400, out_features=1, bias=True)
  )
)
Number of parameters = 281,201
Moving model to cuda
Epoch 0
Validation auc = 0.480986
Epoch 1
Validation auc = 0.470892
Epoch 2
Validation auc = 0.601174
Epoch 3
Validation auc = 0.480516
Epoch 4
Loss = 6.1426e+01, PNorm = 27.3582, GNorm = 3091.8044, lr_0 = 6.5000e-04
Validation auc = 0.635446
Epoch 5
Validation auc = 0.509859
Epoch 6
Validation auc = 0.683099
Epoch 7
Validation auc = 0.623709
Epoch 8
Validation auc = 0.685915
Epoch 9
Loss = 1.8158e+01, PNorm = 27.3736, GNorm = 1736.3118, lr_0 = 9.9743e-04
Validation auc = 0.577934
Epoch 10
Validation auc = 0.729812
Epoch 11
Validation auc = 0.705634
Epoch 12
Validation auc = 0.693897
Epoch 13
Validation auc = 0.611737
Epoch 14
Loss = 9.6232e+00, PNorm = 27.3950, GNorm = 501.1152, lr_0 = 9.8890e-04
Validation auc = 0.700000
Epoch 15
Validation auc = 0.707277
Epoch 16
Validation auc = 0.586854
Epoch 17
Validation auc = 0.653991
Epoch 18
Validation auc = 0.632629
Epoch 19
Loss = 2.8871e+00, PNorm = 27.4155, GNorm = 153.6970, lr_0 = 9.8045e-04
Validation auc = 0.609155
Epoch 20
Validation auc = 0.615962
Epoch 21
Validation auc = 0.594366
Epoch 22
Validation auc = 0.623944
Epoch 23
Validation auc = 0.608685
Epoch 24
Loss = 7.3734e+00, PNorm = 27.4285, GNorm = 1441.2308, lr_0 = 9.7207e-04
Validation auc = 0.584507
Epoch 25
Validation auc = 0.617371
Epoch 26
Validation auc = 0.623239
Epoch 27
Validation auc = 0.618310
Epoch 28
Validation auc = 0.639437
Epoch 29
Loss = 3.2631e+00, PNorm = 27.4392, GNorm = 848.0627, lr_0 = 9.6376e-04
Validation auc = 0.626526
Epoch 30
Validation auc = 0.628169
Epoch 31
Validation auc = 0.636620
Epoch 32
Validation auc = 0.604225
Epoch 33
Validation auc = 0.638498
Epoch 34
Loss = 1.8361e+00, PNorm = 27.4487, GNorm = 297.9514, lr_0 = 9.5552e-04
Validation auc = 0.687793
Epoch 35
Validation auc = 0.632160
Epoch 36
Validation auc = 0.674648
Epoch 37
Validation auc = 0.647887
Epoch 38
Validation auc = 0.659859
Epoch 39
Loss = 3.6443e+00, PNorm = 27.4569, GNorm = 873.7660, lr_0 = 9.4735e-04
Validation auc = 0.638967
Epoch 40
Validation auc = 0.648357
Epoch 41
Validation auc = 0.656808
Epoch 42
Validation auc = 0.646479
Epoch 43
Validation auc = 0.648826
Epoch 44
Loss = 1.8039e+00, PNorm = 27.4648, GNorm = 139.1794, lr_0 = 9.3925e-04
Validation auc = 0.641784
Epoch 45
Validation auc = 0.599061
Epoch 46
Validation auc = 0.628169
Epoch 47
Validation auc = 0.571831
Epoch 48
Validation auc = 0.680047
Epoch 49
Loss = 4.3407e+00, PNorm = 27.4712, GNorm = 116.4498, lr_0 = 9.3122e-04
Validation auc = 0.628169
Epoch 50
Validation auc = 0.659390
Epoch 51
Validation auc = 0.648122
Epoch 52
Validation auc = 0.657277
Epoch 53
Validation auc = 0.643192
Epoch 54
Loss = 2.3607e+00, PNorm = 27.4798, GNorm = 104.6545, lr_0 = 9.2326e-04
Validation auc = 0.685446
Epoch 55
Validation auc = 0.645540
Epoch 56
Validation auc = 0.676995
Epoch 57
Validation auc = 0.631455
Epoch 58
Validation auc = 0.691784
Epoch 59
Loss = 3.4610e+00, PNorm = 27.4889, GNorm = 1142.8633, lr_0 = 9.1537e-04
Validation auc = 0.664085
Epoch 60
Validation auc = 0.703286
Epoch 61
Validation auc = 0.667606
Epoch 62
Validation auc = 0.682160
Epoch 63
Validation auc = 0.678404
Epoch 64
Loss = 4.0818e+00, PNorm = 27.4978, GNorm = 1903.5015, lr_0 = 9.0754e-04
Validation auc = 0.686150
Epoch 65
Validation auc = 0.678873
Epoch 66
Validation auc = 0.651643
Epoch 67
Validation auc = 0.675822
Epoch 68
Validation auc = 0.652582
Epoch 69
Loss = 2.2049e+00, PNorm = 27.5094, GNorm = 152.2760, lr_0 = 8.9978e-04
Validation auc = 0.700469
Epoch 70
Validation auc = 0.647183
Epoch 71
Validation auc = 0.676291
Epoch 72
Validation auc = 0.654460
Epoch 73
Validation auc = 0.687559
Epoch 74
Loss = 3.3127e+00, PNorm = 27.5179, GNorm = 108.1815, lr_0 = 8.9209e-04
Validation auc = 0.650704
Epoch 75
Validation auc = 0.693897
Epoch 76
Validation auc = 0.695775
Epoch 77
Validation auc = 0.693427
Epoch 78
Validation auc = 0.699296
Epoch 79
Loss = 2.9162e+00, PNorm = 27.5264, GNorm = 409.4102, lr_0 = 8.8447e-04
Validation auc = 0.573005
Epoch 80
Validation auc = 0.630986
Epoch 81
Validation auc = 0.666667
Epoch 82
Validation auc = 0.630516
Epoch 83
Validation auc = 0.683803
Epoch 84
Loss = 1.3383e+00, PNorm = 27.5365, GNorm = 118.0521, lr_0 = 8.7691e-04
Validation auc = 0.686854
Epoch 85
Validation auc = 0.657042
Epoch 86
Validation auc = 0.667136
Epoch 87
Validation auc = 0.638732
Epoch 88
Validation auc = 0.619953
Epoch 89
Loss = 9.2109e-01, PNorm = 27.5451, GNorm = 78.3646, lr_0 = 8.6941e-04
Validation auc = 0.606808
Epoch 90
Validation auc = 0.585446
Epoch 91
Validation auc = 0.629812
Epoch 92
Validation auc = 0.698592
Epoch 93
Validation auc = 0.669014
Epoch 94
Loss = 8.8713e-01, PNorm = 27.5516, GNorm = 320.6548, lr_0 = 8.6198e-04
Validation auc = 0.705634
Epoch 95
Validation auc = 0.660798
Epoch 96
Validation auc = 0.688028
Epoch 97
Validation auc = 0.654930
Epoch 98
Validation auc = 0.734272
Epoch 99
Loss = 1.7434e+00, PNorm = 27.5570, GNorm = 833.1773, lr_0 = 8.5461e-04
Validation auc = 0.730751
Epoch 100
Validation auc = 0.731455
Epoch 101
Validation auc = 0.684038
Epoch 102
Validation auc = 0.713146
Epoch 103
Validation auc = 0.707042
Epoch 104
Loss = 2.0388e+00, PNorm = 27.5636, GNorm = 281.6858, lr_0 = 8.4730e-04
Validation auc = 0.730047
Epoch 105
Validation auc = 0.721596
Epoch 106
Validation auc = 0.698122
Epoch 107
Validation auc = 0.704930
Epoch 108
Validation auc = 0.690845
Epoch 109
Loss = 9.3029e-01, PNorm = 27.5700, GNorm = 309.6368, lr_0 = 8.4006e-04
Validation auc = 0.690376
Epoch 110
Validation auc = 0.662207
Epoch 111
Validation auc = 0.705399
Epoch 112
Validation auc = 0.702113
Epoch 113
Validation auc = 0.696714
Epoch 114
Loss = 1.8935e+00, PNorm = 27.5771, GNorm = 512.4081, lr_0 = 8.3288e-04
Validation auc = 0.676995
Epoch 115
Validation auc = 0.659390
Epoch 116
Validation auc = 0.694366
Epoch 117
Validation auc = 0.697653
Epoch 118
Validation auc = 0.662676
Epoch 119
Loss = 8.5074e-01, PNorm = 27.5846, GNorm = 92.4006, lr_0 = 8.2576e-04
Validation auc = 0.665493
Epoch 120
Validation auc = 0.608920
Epoch 121
Validation auc = 0.672066
Epoch 122
Validation auc = 0.695070
Epoch 123
Validation auc = 0.581690
Epoch 124
Loss = 5.4253e+00, PNorm = 27.5917, GNorm = 936.2198, lr_0 = 8.1870e-04
Validation auc = 0.724413
Epoch 125
Validation auc = 0.594366
Epoch 126
Validation auc = 0.667840
Epoch 127
Validation auc = 0.705164
Epoch 128
Validation auc = 0.654225
Epoch 129
Loss = 1.7676e+00, PNorm = 27.6013, GNorm = 627.2600, lr_0 = 8.1170e-04
Validation auc = 0.678404
Epoch 130
Validation auc = 0.630516
Epoch 131
Validation auc = 0.671362
Epoch 132
Validation auc = 0.701408
Epoch 133
Validation auc = 0.662676
Epoch 134
Loss = 1.7511e+00, PNorm = 27.6130, GNorm = 54.4160, lr_0 = 8.0476e-04
Validation auc = 0.716667
Epoch 135
Validation auc = 0.713146
Epoch 136
Validation auc = 0.657277
Epoch 137
Validation auc = 0.682629
Epoch 138
Validation auc = 0.678169
Epoch 139
Loss = 1.4175e+00, PNorm = 27.6243, GNorm = 857.1423, lr_0 = 7.9788e-04
Validation auc = 0.688732
Epoch 140
Validation auc = 0.701878
Epoch 141
Validation auc = 0.714085
Epoch 142
Validation auc = 0.681925
Epoch 143
Validation auc = 0.723474
Epoch 144
Loss = 7.2805e-01, PNorm = 27.6335, GNorm = 92.5248, lr_0 = 7.9106e-04
Validation auc = 0.661268
Epoch 145
Validation auc = 0.676056
Epoch 146
Validation auc = 0.651174
Epoch 147
Validation auc = 0.719718
Epoch 148
Validation auc = 0.715023
Epoch 149
Loss = 1.4856e+00, PNorm = 27.6413, GNorm = 80.3991, lr_0 = 7.8430e-04
Validation auc = 0.655399
Epoch 150
Validation auc = 0.711502
Epoch 151
Validation auc = 0.727700
Epoch 152
Validation auc = 0.671596
Epoch 153
Validation auc = 0.682394
Epoch 154
Loss = 5.0143e+00, PNorm = 27.6528, GNorm = 1057.1261, lr_0 = 7.7759e-04
Validation auc = 0.676291
Epoch 155
Validation auc = 0.746009
Epoch 156
Validation auc = 0.711737
Epoch 157
Validation auc = 0.670892
Epoch 158
Validation auc = 0.733803
Epoch 159
Loss = 9.3071e-01, PNorm = 27.6670, GNorm = 87.3427, lr_0 = 7.7095e-04
Validation auc = 0.702347
Epoch 160
Validation auc = 0.708920
Epoch 161
Validation auc = 0.653991
Epoch 162
Validation auc = 0.706103
Epoch 163
Validation auc = 0.703286
Epoch 164
Loss = 1.0279e+00, PNorm = 27.6792, GNorm = 299.6748, lr_0 = 7.6436e-04
Validation auc = 0.649531
Epoch 165
Validation auc = 0.703756
Epoch 166
Validation auc = 0.718779
Epoch 167
Validation auc = 0.684977
Epoch 168
Validation auc = 0.709859
Epoch 169
Loss = 1.7918e+00, PNorm = 27.6887, GNorm = 435.0295, lr_0 = 7.5782e-04
Validation auc = 0.706573
Epoch 170
Validation auc = 0.651878
Epoch 171
Validation auc = 0.716197
Epoch 172
Validation auc = 0.680047
Epoch 173
Validation auc = 0.733568
Epoch 174
Loss = 1.6075e+00, PNorm = 27.6979, GNorm = 354.7522, lr_0 = 7.5134e-04
Validation auc = 0.646479
Epoch 175
Validation auc = 0.696714
Epoch 176
Validation auc = 0.717371
Epoch 177
Validation auc = 0.660798
Epoch 178
Validation auc = 0.741080
Epoch 179
Loss = 1.6118e+00, PNorm = 27.7073, GNorm = 523.0384, lr_0 = 7.4492e-04
Validation auc = 0.723005
Epoch 180
Validation auc = 0.706573
Epoch 181
Validation auc = 0.712676
Epoch 182
Validation auc = 0.734272
Epoch 183
Validation auc = 0.734742
Epoch 184
Loss = 6.7898e-01, PNorm = 27.7161, GNorm = 140.3808, lr_0 = 7.3855e-04
Validation auc = 0.673005
Epoch 185
Validation auc = 0.751408
Epoch 186
Validation auc = 0.740141
Epoch 187
Validation auc = 0.689437
Epoch 188
Validation auc = 0.716901
Epoch 189
Loss = 9.1743e-01, PNorm = 27.7236, GNorm = 332.0902, lr_0 = 7.3224e-04
Validation auc = 0.734272
Epoch 190
Validation auc = 0.654225
Epoch 191
Validation auc = 0.724648
Epoch 192
Validation auc = 0.730516
Epoch 193
Validation auc = 0.638498
Epoch 194
Loss = 1.5757e+00, PNorm = 27.7289, GNorm = 90.0702, lr_0 = 7.2598e-04
Validation auc = 0.730986
Epoch 195
Validation auc = 0.719718
Epoch 196
Validation auc = 0.682629
Epoch 197
Validation auc = 0.742488
Epoch 198
Validation auc = 0.741080
Epoch 199
Loss = 3.9544e-01, PNorm = 27.7363, GNorm = 203.5003, lr_0 = 7.1977e-04
Validation auc = 0.713615
Epoch 200
Validation auc = 0.655164
Epoch 201
Validation auc = 0.722770
Epoch 202
Validation auc = 0.738028
Epoch 203
Validation auc = 0.649531
Epoch 204
Loss = 5.0770e-01, PNorm = 27.7424, GNorm = 158.3118, lr_0 = 7.1362e-04
Validation auc = 0.719249
Epoch 205
Validation auc = 0.721362
Epoch 206
Validation auc = 0.713146
Epoch 207
Validation auc = 0.664085
Epoch 208
Validation auc = 0.684038
Epoch 209
Loss = 3.1554e-01, PNorm = 27.7466, GNorm = 56.8410, lr_0 = 7.0752e-04
Validation auc = 0.692723
Epoch 210
Validation auc = 0.625587
Epoch 211
Validation auc = 0.696948
Epoch 212
Validation auc = 0.724178
Epoch 213
Validation auc = 0.627700
Epoch 214
Loss = 1.8872e+00, PNorm = 27.7512, GNorm = 6.7632, lr_0 = 7.0147e-04
Validation auc = 0.712207
Epoch 215
Validation auc = 0.733099
Epoch 216
Validation auc = 0.682629
Epoch 217
Validation auc = 0.747887
Epoch 218
Validation auc = 0.747418
Epoch 219
Loss = 6.2891e-01, PNorm = 27.7595, GNorm = 65.9329, lr_0 = 6.9548e-04
Validation auc = 0.680751
Epoch 220
Validation auc = 0.695540
Epoch 221
Validation auc = 0.701174
Epoch 222
Validation auc = 0.678638
Epoch 223
Validation auc = 0.701408
Epoch 224
Loss = 9.4785e-01, PNorm = 27.7657, GNorm = 245.0595, lr_0 = 6.8953e-04
Validation auc = 0.705164
Epoch 225
Validation auc = 0.673239
Epoch 226
Validation auc = 0.698592
Epoch 227
Validation auc = 0.731690
Epoch 228
Validation auc = 0.680751
Epoch 229
Loss = 3.9479e-01, PNorm = 27.7701, GNorm = 226.4537, lr_0 = 6.8364e-04
Validation auc = 0.684038
Epoch 230
Validation auc = 0.735211
Epoch 231
Validation auc = 0.734272
Epoch 232
Validation auc = 0.696479
Epoch 233
Validation auc = 0.682864
Epoch 234
Loss = 3.0510e-02, PNorm = 27.7740, GNorm = 3.8023, lr_0 = 6.7779e-04
Validation auc = 0.723239
Epoch 235
Validation auc = 0.723474
Epoch 236
Validation auc = 0.715962
Epoch 237
Validation auc = 0.710094
Epoch 238
Validation auc = 0.689671
Epoch 239
Loss = 9.9760e-02, PNorm = 27.7765, GNorm = 61.1281, lr_0 = 6.7200e-04
Validation auc = 0.725587
Epoch 240
Validation auc = 0.671362
Epoch 241
Validation auc = 0.695070
Epoch 242
Validation auc = 0.707277
Epoch 243
Validation auc = 0.639437
Epoch 244
Loss = 3.4150e-01, PNorm = 27.7788, GNorm = 45.3977, lr_0 = 6.6625e-04
Validation auc = 0.730516
Epoch 245
Validation auc = 0.693662
Epoch 246
Validation auc = 0.657746
Epoch 247
Validation auc = 0.740141
Epoch 248
Validation auc = 0.674178
Epoch 249
Loss = 2.9588e-01, PNorm = 27.7813, GNorm = 614.2560, lr_0 = 6.6056e-04
Validation auc = 0.717136
Epoch 250
Validation auc = 0.747653
Epoch 251
Validation auc = 0.726056
Epoch 252
Validation auc = 0.676995
Epoch 253
Validation auc = 0.734507
Epoch 254
Loss = 1.1771e+00, PNorm = 27.7840, GNorm = 619.0473, lr_0 = 6.5491e-04
Validation auc = 0.729108
Epoch 255
Validation auc = 0.619484
Epoch 256
Validation auc = 0.745070
Epoch 257
Validation auc = 0.677700
Epoch 258
Validation auc = 0.659155
Epoch 259
Loss = 2.3203e+00, PNorm = 27.7880, GNorm = 328.2923, lr_0 = 6.4931e-04
Validation auc = 0.681690
Epoch 260
Validation auc = 0.723474
Epoch 261
Validation auc = 0.672300
Epoch 262
Validation auc = 0.684507
Epoch 263
Validation auc = 0.695775
Epoch 264
Loss = 2.7508e+00, PNorm = 27.7998, GNorm = 338.0238, lr_0 = 6.4376e-04
Validation auc = 0.632394
Epoch 265
Validation auc = 0.713146
Epoch 266
Validation auc = 0.652113
Epoch 267
Validation auc = 0.696479
Epoch 268
Validation auc = 0.661033
Epoch 269
Loss = 2.3251e+00, PNorm = 27.8164, GNorm = 54.8417, lr_0 = 6.3826e-04
Validation auc = 0.651174
Epoch 270
Validation auc = 0.669953
Epoch 271
Validation auc = 0.697653
Epoch 272
Validation auc = 0.672770
Epoch 273
Validation auc = 0.710798
Epoch 274
Loss = 6.1861e-01, PNorm = 27.8343, GNorm = 68.1895, lr_0 = 6.3280e-04
Validation auc = 0.655869
Epoch 275
Validation auc = 0.665728
Epoch 276
Validation auc = 0.684742
Epoch 277
Validation auc = 0.648826
Epoch 278
Validation auc = 0.716432
Epoch 279
Loss = 1.1814e+00, PNorm = 27.8468, GNorm = 342.7749, lr_0 = 6.2739e-04
Validation auc = 0.693427
Epoch 280
Validation auc = 0.714554
Epoch 281
Validation auc = 0.642254
Epoch 282
Validation auc = 0.723239
Epoch 283
Validation auc = 0.723005
Epoch 284
Loss = 1.1682e+00, PNorm = 27.8570, GNorm = 100.2477, lr_0 = 6.2203e-04
Validation auc = 0.676761
Epoch 285
Validation auc = 0.652347
Epoch 286
Validation auc = 0.679577
Epoch 287
Validation auc = 0.684038
Epoch 288
Validation auc = 0.678873
Epoch 289
Loss = 2.0060e-01, PNorm = 27.8657, GNorm = 32.0865, lr_0 = 6.1671e-04
Validation auc = 0.680751
Epoch 290
Validation auc = 0.694836
Epoch 291
Validation auc = 0.704225
Epoch 292
Validation auc = 0.688263
Epoch 293
Validation auc = 0.709390
Epoch 294
Loss = 7.4169e-02, PNorm = 27.8708, GNorm = 10.1917, lr_0 = 6.1144e-04
Validation auc = 0.739671
Epoch 295
Validation auc = 0.746244
Epoch 296
Validation auc = 0.717371
Epoch 297
Validation auc = 0.684507
Epoch 298
Validation auc = 0.707746
Epoch 299
Loss = 2.3189e-01, PNorm = 27.8751, GNorm = 197.6352, lr_0 = 6.0621e-04
Validation auc = 0.729812
Model 0 best validation auc = 0.751408 on epoch 185
Loading pretrained parameter "ffn.1.weight".
Loading pretrained parameter "ffn.1.bias".
Loading pretrained parameter "ffn.4.weight".
Loading pretrained parameter "ffn.4.bias".
Loading pretrained parameter "ffn.7.weight".
Loading pretrained parameter "ffn.7.bias".
Moving model to cuda
Model 0 test auc = 0.566526
Ensemble test auc = 0.566526
Fold 1
Splitting data with seed 1
Class sizes
sars_cov_two_cl_protease_active 0: 89.69%, 1: 10.31%
Total size = 485 | train size = 485 | val size = 157 | test size = 162
With class_balance, effective train size = 100
Building model 0
MoleculeModel(
  (sigmoid): Sigmoid()
  (encoder): MPN()
  (ffn): Sequential(
    (0): Dropout(p=0.0, inplace=False)
    (1): Linear(in_features=300, out_features=400, bias=True)
    (2): ReLU()
    (3): Dropout(p=0.0, inplace=False)
    (4): Linear(in_features=400, out_features=400, bias=True)
    (5): ReLU()
    (6): Dropout(p=0.0, inplace=False)
    (7): Linear(in_features=400, out_features=1, bias=True)
  )
)
Number of parameters = 281,201
Moving model to cuda
Epoch 0
Validation auc = 0.483568
Epoch 1
Validation auc = 0.494131
Epoch 2
Validation auc = 0.448357
Epoch 3
Validation auc = 0.544131
Epoch 4
Loss = 3.0620e+01, PNorm = 27.3583, GNorm = 434.6787, lr_0 = 6.5000e-04
Validation auc = 0.515493
Epoch 5
Validation auc = 0.530047
Epoch 6
Validation auc = 0.676056
Epoch 7
Validation auc = 0.661502
Epoch 8
Validation auc = 0.601408
Epoch 9
Loss = 2.4911e+01, PNorm = 27.3735, GNorm = 1794.9459, lr_0 = 9.9743e-04
Validation auc = 0.638967
Epoch 10
Validation auc = 0.649765
Epoch 11
Validation auc = 0.603052
Epoch 12
Validation auc = 0.646948
Epoch 13
Validation auc = 0.638967
Epoch 14
Loss = 8.7155e+00, PNorm = 27.3937, GNorm = 1849.5312, lr_0 = 9.8890e-04
Validation auc = 0.569484
Epoch 15
Validation auc = 0.591080
Epoch 16
Validation auc = 0.568075
Epoch 17
Validation auc = 0.568075
Epoch 18
Validation auc = 0.567136
Epoch 19
Loss = 1.7187e+01, PNorm = 27.4103, GNorm = 1750.1018, lr_0 = 9.8045e-04
Validation auc = 0.669484
Epoch 20
Validation auc = 0.638263
Epoch 21
Validation auc = 0.550939
Epoch 22
Validation auc = 0.634507
Epoch 23
Validation auc = 0.649765
Epoch 24
Loss = 7.7351e+00, PNorm = 27.4265, GNorm = 1157.4203, lr_0 = 9.7207e-04
Validation auc = 0.624413
Epoch 25
Validation auc = 0.687324
Epoch 26
Validation auc = 0.683099
Epoch 27
Validation auc = 0.662441
Epoch 28
Validation auc = 0.673474
Epoch 29
Loss = 8.6340e+00, PNorm = 27.4435, GNorm = 2046.1901, lr_0 = 9.6376e-04
Validation auc = 0.684742
Epoch 30
Validation auc = 0.587793
Epoch 31
Validation auc = 0.652113
Epoch 32
Validation auc = 0.630986
Epoch 33
Validation auc = 0.595305
Epoch 34
Loss = 1.5926e+01, PNorm = 27.4604, GNorm = 1684.5382, lr_0 = 9.5552e-04
Validation auc = 0.659859
Epoch 35
Validation auc = 0.640845
Epoch 36
Validation auc = 0.569014
Epoch 37
Validation auc = 0.667136
Epoch 38
Validation auc = 0.616197
Epoch 39
Loss = 1.3538e+01, PNorm = 27.4771, GNorm = 769.3086, lr_0 = 9.4735e-04
Validation auc = 0.706573
Epoch 40
Validation auc = 0.651643
Epoch 41
Validation auc = 0.663850
Epoch 42
Validation auc = 0.656338
Epoch 43
Validation auc = 0.626995
Epoch 44
Loss = 8.0608e+00, PNorm = 27.4921, GNorm = 436.5980, lr_0 = 9.3925e-04
Validation auc = 0.693427
Epoch 45
Validation auc = 0.651174
Epoch 46
Validation auc = 0.690376
Epoch 47
Validation auc = 0.687324
Epoch 48
Validation auc = 0.627700
Epoch 49
Loss = 4.4668e+00, PNorm = 27.5055, GNorm = 501.1564, lr_0 = 9.3122e-04
Validation auc = 0.616667
Epoch 50
Validation auc = 0.667606
Epoch 51
Validation auc = 0.624883
Epoch 52
Validation auc = 0.655869
Epoch 53
Validation auc = 0.686854
Epoch 54
Loss = 2.0417e+00, PNorm = 27.5189, GNorm = 327.7770, lr_0 = 9.2326e-04
Validation auc = 0.627230
Epoch 55
Validation auc = 0.692488
Epoch 56
Validation auc = 0.685211
Epoch 57
Validation auc = 0.665258
Epoch 58
Validation auc = 0.681690
Epoch 59
Loss = 1.1502e+00, PNorm = 27.5318, GNorm = 112.0717, lr_0 = 9.1537e-04
Validation auc = 0.659155
Epoch 60
Validation auc = 0.650469
Epoch 61
Validation auc = 0.692723
Epoch 62
Validation auc = 0.698122
Epoch 63
Validation auc = 0.655634
Epoch 64
Loss = 1.9850e+00, PNorm = 27.5430, GNorm = 801.3474, lr_0 = 9.0754e-04
Validation auc = 0.693897
Epoch 65
Validation auc = 0.698122
Epoch 66
Validation auc = 0.641549
Epoch 67
Validation auc = 0.663850
Epoch 68
Validation auc = 0.632864
Epoch 69
Loss = 1.0836e+00, PNorm = 27.5507, GNorm = 61.7155, lr_0 = 8.9978e-04
Validation auc = 0.646009
Epoch 70
Validation auc = 0.645070
Epoch 71
Validation auc = 0.648357
Epoch 72
Validation auc = 0.688028
Epoch 73
Validation auc = 0.656338
Epoch 74
Loss = 9.2541e-01, PNorm = 27.5552, GNorm = 201.2996, lr_0 = 8.9209e-04
Validation auc = 0.720423
Epoch 75
Validation auc = 0.702347
Epoch 76
Validation auc = 0.653521
Epoch 77
Validation auc = 0.729812
Epoch 78
Validation auc = 0.618545
Epoch 79
Loss = 4.5784e+00, PNorm = 27.5593, GNorm = 1275.4868, lr_0 = 8.8447e-04
Validation auc = 0.720188
Epoch 80
Validation auc = 0.632864
Epoch 81
Validation auc = 0.672066
Epoch 82
Validation auc = 0.666432
Epoch 83
Validation auc = 0.703286
Epoch 84
Loss = 1.3809e+00, PNorm = 27.5678, GNorm = 785.0229, lr_0 = 8.7691e-04
Validation auc = 0.673709
Epoch 85
Validation auc = 0.634742
Epoch 86
Validation auc = 0.674178
Epoch 87
Validation auc = 0.674178
Epoch 88
Validation auc = 0.608920
Epoch 89
Loss = 3.2710e+00, PNorm = 27.5782, GNorm = 375.8378, lr_0 = 8.6941e-04
Validation auc = 0.667606
Epoch 90
Validation auc = 0.630047
Epoch 91
Validation auc = 0.639906
Epoch 92
Validation auc = 0.704695
Epoch 93
Validation auc = 0.661972
Epoch 94
Loss = 1.2687e+00, PNorm = 27.5880, GNorm = 280.6642, lr_0 = 8.6198e-04
Validation auc = 0.657746
Epoch 95
Validation auc = 0.687793
Epoch 96
Validation auc = 0.673239
Epoch 97
Validation auc = 0.591549
Epoch 98
Validation auc = 0.658216
Epoch 99
Loss = 5.9315e+00, PNorm = 27.5959, GNorm = 995.6729, lr_0 = 8.5461e-04
Validation auc = 0.661033
Epoch 100
Validation auc = 0.661033
Epoch 101
Validation auc = 0.664319
Epoch 102
Validation auc = 0.645070
Epoch 103
Validation auc = 0.665962
Epoch 104
Loss = 2.1133e+00, PNorm = 27.6074, GNorm = 852.3481, lr_0 = 8.4730e-04
Validation auc = 0.685446
Epoch 105
Validation auc = 0.681455
Epoch 106
Validation auc = 0.653991
Epoch 107
Validation auc = 0.682160
Epoch 108
Validation auc = 0.717840
Epoch 109
Loss = 1.7515e+00, PNorm = 27.6196, GNorm = 618.6404, lr_0 = 8.4006e-04
Validation auc = 0.658920
Epoch 110
Validation auc = 0.726761
Epoch 111
Validation auc = 0.703286
Epoch 112
Validation auc = 0.657042
Epoch 113
Validation auc = 0.696244
Epoch 114
Loss = 4.4739e-01, PNorm = 27.6308, GNorm = 61.3684, lr_0 = 8.3288e-04
Validation auc = 0.696244
Epoch 115
Validation auc = 0.656808
Epoch 116
Validation auc = 0.628169
Epoch 117
Validation auc = 0.667606
Epoch 118
Validation auc = 0.677934
Epoch 119
Loss = 4.3922e-01, PNorm = 27.6382, GNorm = 136.9401, lr_0 = 8.2576e-04
Validation auc = 0.616901
Epoch 120
Validation auc = 0.740141
Epoch 121
Validation auc = 0.620188
Epoch 122
Validation auc = 0.715962
Epoch 123
Validation auc = 0.657746
Epoch 124
Loss = 4.1298e-01, PNorm = 27.6451, GNorm = 204.4945, lr_0 = 8.1870e-04
Validation auc = 0.633568
Epoch 125
Validation auc = 0.695070
Epoch 126
Validation auc = 0.670892
Epoch 127
Validation auc = 0.662441
Epoch 128
Validation auc = 0.665728
Epoch 129
Loss = 2.1144e-01, PNorm = 27.6489, GNorm = 260.1356, lr_0 = 8.1170e-04
Validation auc = 0.693427
Epoch 130
Validation auc = 0.675587
Epoch 131
Validation auc = 0.708685
Epoch 132
Validation auc = 0.699061
Epoch 133
Validation auc = 0.711737
Epoch 134
Loss = 2.6725e+00, PNorm = 27.6518, GNorm = 960.7616, lr_0 = 8.0476e-04
Validation auc = 0.719953
Epoch 135
Validation auc = 0.648826
Epoch 136
Validation auc = 0.684507
Epoch 137
Validation auc = 0.690376
Epoch 138
Validation auc = 0.670657
Epoch 139
Loss = 2.4360e+00, PNorm = 27.6585, GNorm = 671.5498, lr_0 = 7.9788e-04
Validation auc = 0.701408
Epoch 140
Validation auc = 0.715493
Epoch 141
Validation auc = 0.696009
Epoch 142
Validation auc = 0.713146
Epoch 143
Validation auc = 0.681690
Epoch 144
Loss = 1.1910e+00, PNorm = 27.6664, GNorm = 774.7590, lr_0 = 7.9106e-04
Validation auc = 0.669484
Epoch 145
Validation auc = 0.700939
Epoch 146
Validation auc = 0.689671
Epoch 147
Validation auc = 0.665258
Epoch 148
Validation auc = 0.660563
Epoch 149
Loss = 9.0016e-01, PNorm = 27.6717, GNorm = 358.6887, lr_0 = 7.8430e-04
Validation auc = 0.683568
Epoch 150
Validation auc = 0.717136
Epoch 151
Validation auc = 0.665258
Epoch 152
Validation auc = 0.729577
Epoch 153
Validation auc = 0.741315
Epoch 154
Loss = 1.9267e+00, PNorm = 27.6772, GNorm = 355.0742, lr_0 = 7.7759e-04
Validation auc = 0.686150
Epoch 155
Validation auc = 0.721831
Epoch 156
Validation auc = 0.713380
Epoch 157
Validation auc = 0.602347
Epoch 158
Validation auc = 0.727465
Epoch 159
Loss = 2.2844e+00, PNorm = 27.6864, GNorm = 685.9094, lr_0 = 7.7095e-04
Validation auc = 0.717136
Epoch 160
Validation auc = 0.700000
Epoch 161
Validation auc = 0.667136
Epoch 162
Validation auc = 0.727700
Epoch 163
Validation auc = 0.715962
Epoch 164
Loss = 2.5495e+00, PNorm = 27.6980, GNorm = 114.8444, lr_0 = 7.6436e-04
Validation auc = 0.651174
Epoch 165
Validation auc = 0.705634
Epoch 166
Validation auc = 0.708451
Epoch 167
Validation auc = 0.718779
Epoch 168
Validation auc = 0.666197
Epoch 169
Loss = 1.2037e+00, PNorm = 27.7089, GNorm = 103.9016, lr_0 = 7.5782e-04
Validation auc = 0.742723
Epoch 170
Validation auc = 0.728404
Epoch 171
Validation auc = 0.688498
Epoch 172
Validation auc = 0.660798
Epoch 173
Validation auc = 0.718545
Epoch 174
Loss = 9.1092e-01, PNorm = 27.7165, GNorm = 287.1247, lr_0 = 7.5134e-04
Validation auc = 0.706338
Epoch 175
Validation auc = 0.653756
Epoch 176
Validation auc = 0.661737
Epoch 177
Validation auc = 0.665258
Epoch 178
Validation auc = 0.585915
Epoch 179
Loss = 9.7823e-01, PNorm = 27.7224, GNorm = 67.8991, lr_0 = 7.4492e-04
Validation auc = 0.680751
Epoch 180
Validation auc = 0.641080
Epoch 181
Validation auc = 0.652113
Epoch 182
Validation auc = 0.699061
Epoch 183
Validation auc = 0.708685
Epoch 184
Loss = 3.2292e-01, PNorm = 27.7281, GNorm = 106.8859, lr_0 = 7.3855e-04
Validation auc = 0.709624
Epoch 185
Validation auc = 0.692254
Epoch 186
Validation auc = 0.718779
Epoch 187
Validation auc = 0.699296
Epoch 188
Validation auc = 0.651643
Epoch 189
Loss = 4.3095e-01, PNorm = 27.7334, GNorm = 258.8751, lr_0 = 7.3224e-04
Validation auc = 0.708685
Epoch 190
Validation auc = 0.694131
Epoch 191
Validation auc = 0.676291
Epoch 192
Validation auc = 0.721362
Epoch 193
Validation auc = 0.723239
Epoch 194
Loss = 2.1022e-01, PNorm = 27.7374, GNorm = 103.9167, lr_0 = 7.2598e-04
Validation auc = 0.639906
Epoch 195
Validation auc = 0.705634
Epoch 196
Validation auc = 0.705634
Epoch 197
Validation auc = 0.655634
Epoch 198
Validation auc = 0.719249
Epoch 199
Loss = 4.9492e+00, PNorm = 27.7439, GNorm = 768.6954, lr_0 = 7.1977e-04
Validation auc = 0.703756
Epoch 200
Validation auc = 0.661033
Epoch 201
Validation auc = 0.674648
Epoch 202
Validation auc = 0.699531
Epoch 203
Validation auc = 0.700939
Epoch 204
Loss = 1.2163e+00, PNorm = 27.7543, GNorm = 107.1840, lr_0 = 7.1362e-04
Validation auc = 0.649296
Epoch 205
Validation auc = 0.725352
Epoch 206
Validation auc = 0.722770
Epoch 207
Validation auc = 0.711972
Epoch 208
Validation auc = 0.640141
Epoch 209
Loss = 3.6701e-01, PNorm = 27.7630, GNorm = 97.5584, lr_0 = 7.0752e-04
Validation auc = 0.711268
Epoch 210
Validation auc = 0.698592
Epoch 211
Validation auc = 0.687559
Epoch 212
Validation auc = 0.662207
Epoch 213
Validation auc = 0.721127
Epoch 214
Loss = 1.9998e-01, PNorm = 27.7710, GNorm = 161.6510, lr_0 = 7.0147e-04
Validation auc = 0.722300
Epoch 215
Validation auc = 0.689906
Epoch 216
Validation auc = 0.626056
Epoch 217
Validation auc = 0.687559
Epoch 218
Validation auc = 0.703991
Epoch 219
Loss = 8.1441e-01, PNorm = 27.7762, GNorm = 49.3616, lr_0 = 6.9548e-04
Validation auc = 0.670657
Epoch 220
Validation auc = 0.654460
Epoch 221
Validation auc = 0.681925
Epoch 222
Validation auc = 0.711502
Epoch 223
Validation auc = 0.654225
Epoch 224
Loss = 5.3464e-01, PNorm = 27.7790, GNorm = 635.2249, lr_0 = 6.8953e-04
Validation auc = 0.694131
Epoch 225
Validation auc = 0.727700
Epoch 226
Validation auc = 0.697887
Epoch 227
Validation auc = 0.668310
Epoch 228
Validation auc = 0.682864
Epoch 229
Loss = 2.3911e-01, PNorm = 27.7811, GNorm = 152.7484, lr_0 = 6.8364e-04
Validation auc = 0.686620
Epoch 230
Validation auc = 0.648122
Epoch 231
Validation auc = 0.677465
Epoch 232
Validation auc = 0.723005
Epoch 233
Validation auc = 0.692488
Epoch 234
Loss = 1.7512e-01, PNorm = 27.7830, GNorm = 277.7427, lr_0 = 6.7779e-04
Validation auc = 0.640376
Epoch 235
Validation auc = 0.715962
Epoch 236
Validation auc = 0.683568
Epoch 237
Validation auc = 0.665258
Epoch 238
Validation auc = 0.703991
Epoch 239
Loss = 8.5105e-01, PNorm = 27.7861, GNorm = 383.5118, lr_0 = 6.7200e-04
Validation auc = 0.639437
Epoch 240
Validation auc = 0.600704
Epoch 241
Validation auc = 0.734272
Epoch 242
Validation auc = 0.704695
Epoch 243
Validation auc = 0.673944
Epoch 244
Loss = 5.0737e-01, PNorm = 27.7901, GNorm = 41.9516, lr_0 = 6.6625e-04
Validation auc = 0.722300
Epoch 245
Validation auc = 0.722535
Epoch 246
Validation auc = 0.699765
Epoch 247
Validation auc = 0.729343
Epoch 248
Validation auc = 0.739671
Epoch 249
Loss = 3.7616e-01, PNorm = 27.7934, GNorm = 71.5853, lr_0 = 6.6056e-04
Validation auc = 0.715258
Epoch 250
Validation auc = 0.670423
Epoch 251
Validation auc = 0.703286
Epoch 252
Validation auc = 0.733099
Epoch 253
Validation auc = 0.724178
Epoch 254
Loss = 1.0114e-01, PNorm = 27.7966, GNorm = 54.4051, lr_0 = 6.5491e-04
Validation auc = 0.668310
Epoch 255
Validation auc = 0.740845
Epoch 256
Validation auc = 0.738028
Epoch 257
Validation auc = 0.677230
Epoch 258
Validation auc = 0.733333
Epoch 259
Loss = 8.4407e-01, PNorm = 27.7998, GNorm = 384.2556, lr_0 = 6.4931e-04
Validation auc = 0.732160
Epoch 260
Validation auc = 0.689906
Epoch 261
Validation auc = 0.626761
Epoch 262
Validation auc = 0.682394
Epoch 263
Validation auc = 0.719953
Epoch 264
Loss = 9.0612e-01, PNorm = 27.8030, GNorm = 134.8982, lr_0 = 6.4376e-04
Validation auc = 0.712911
Epoch 265
Validation auc = 0.661502
Epoch 266
Validation auc = 0.725117
Epoch 267
Validation auc = 0.728169
Epoch 268
Validation auc = 0.716901
Epoch 269
Loss = 1.7152e-01, PNorm = 27.8069, GNorm = 145.9498, lr_0 = 6.3826e-04
Validation auc = 0.711737
Epoch 270
Validation auc = 0.707512
Epoch 271
Validation auc = 0.662207
Epoch 272
Validation auc = 0.628873
Epoch 273
Validation auc = 0.651408
Epoch 274
Loss = 2.1010e-01, PNorm = 27.8107, GNorm = 127.2430, lr_0 = 6.3280e-04
Validation auc = 0.668545
Epoch 275
Validation auc = 0.606808
Epoch 276
Validation auc = 0.604460
Epoch 277
Validation auc = 0.637793
Epoch 278
Validation auc = 0.629108
Epoch 279
Loss = 2.8834e-02, PNorm = 27.8134, GNorm = 18.5506, lr_0 = 6.2739e-04
Validation auc = 0.619249
Epoch 280
Validation auc = 0.650704
Epoch 281
Validation auc = 0.687793
Epoch 282
Validation auc = 0.704695
Epoch 283
Validation auc = 0.675587
Epoch 284
Loss = 4.4390e-01, PNorm = 27.8151, GNorm = 546.1970, lr_0 = 6.2203e-04
Validation auc = 0.657277
Epoch 285
Validation auc = 0.694366
Epoch 286
Validation auc = 0.681925
Epoch 287
Validation auc = 0.652582
Epoch 288
Validation auc = 0.662911
Epoch 289
Loss = 4.3681e-02, PNorm = 27.8161, GNorm = 59.8984, lr_0 = 6.1671e-04
Validation auc = 0.683568
Epoch 290
Validation auc = 0.668075
Epoch 291
Validation auc = 0.643192
Epoch 292
Validation auc = 0.692488
Epoch 293
Validation auc = 0.697183
Epoch 294
Loss = 1.5741e-01, PNorm = 27.8171, GNorm = 75.3925, lr_0 = 6.1144e-04
Validation auc = 0.681690
Epoch 295
Validation auc = 0.663850
Epoch 296
Validation auc = 0.681455
Epoch 297
Validation auc = 0.694836
Epoch 298
Validation auc = 0.702347
Epoch 299
Loss = 5.6601e-02, PNorm = 27.8185, GNorm = 5.0517, lr_0 = 6.0621e-04
Validation auc = 0.692019
Model 0 best validation auc = 0.742723 on epoch 169
Loading pretrained parameter "ffn.1.weight".
Loading pretrained parameter "ffn.1.bias".
Loading pretrained parameter "ffn.4.weight".
Loading pretrained parameter "ffn.4.bias".
Loading pretrained parameter "ffn.7.weight".
Loading pretrained parameter "ffn.7.bias".
Moving model to cuda
Model 0 test auc = 0.645695
Ensemble test auc = 0.645695
Fold 2
Splitting data with seed 2
Class sizes
sars_cov_two_cl_protease_active 0: 89.69%, 1: 10.31%
Total size = 485 | train size = 485 | val size = 157 | test size = 162
With class_balance, effective train size = 100
Building model 0
MoleculeModel(
  (sigmoid): Sigmoid()
  (encoder): MPN()
  (ffn): Sequential(
    (0): Dropout(p=0.0, inplace=False)
    (1): Linear(in_features=300, out_features=400, bias=True)
    (2): ReLU()
    (3): Dropout(p=0.0, inplace=False)
    (4): Linear(in_features=400, out_features=400, bias=True)
    (5): ReLU()
    (6): Dropout(p=0.0, inplace=False)
    (7): Linear(in_features=400, out_features=1, bias=True)
  )
)
Number of parameters = 281,201
Moving model to cuda
Epoch 0
Validation auc = 0.486620
Epoch 1
Validation auc = 0.502817
Epoch 2
Validation auc = 0.526761
Epoch 3
Validation auc = 0.628638
Epoch 4
Loss = 2.5580e+01, PNorm = 27.3586, GNorm = 2636.9349, lr_0 = 6.5000e-04
Validation auc = 0.548357
Epoch 5
Validation auc = 0.641080
Epoch 6
Validation auc = 0.641315
Epoch 7
Validation auc = 0.571596
Epoch 8
Validation auc = 0.646479
Epoch 9
Loss = 2.9426e+01, PNorm = 27.3725, GNorm = 2727.9428, lr_0 = 9.9743e-04
Validation auc = 0.669718
Epoch 10
Validation auc = 0.572770
Epoch 11
Validation auc = 0.620423
Epoch 12
Validation auc = 0.627465
Epoch 13
Validation auc = 0.558685
Epoch 14
Loss = 9.8807e+00, PNorm = 27.3916, GNorm = 619.8910, lr_0 = 9.8890e-04
Validation auc = 0.610798
Epoch 15
Validation auc = 0.624413
Epoch 16
Validation auc = 0.587559
Epoch 17
Validation auc = 0.647887
Epoch 18
Validation auc = 0.636150
Epoch 19
Loss = 1.1376e+01, PNorm = 27.4077, GNorm = 1612.2774, lr_0 = 9.8045e-04
Validation auc = 0.675822
Epoch 20
Validation auc = 0.659624
Epoch 21
Validation auc = 0.658216
Epoch 22
Validation auc = 0.645070
Epoch 23
Validation auc = 0.641784
Epoch 24
Loss = 6.8652e+00, PNorm = 27.4206, GNorm = 1242.7837, lr_0 = 9.7207e-04
Validation auc = 0.659155
Epoch 25
Validation auc = 0.691549
Epoch 26
Validation auc = 0.696714
Epoch 27
Validation auc = 0.657277
Epoch 28
Validation auc = 0.649296
Epoch 29
Loss = 4.7846e+00, PNorm = 27.4330, GNorm = 1682.3715, lr_0 = 9.6376e-04
Validation auc = 0.670423
Epoch 30
Validation auc = 0.634038
Epoch 31
Validation auc = 0.688967
Epoch 32
Validation auc = 0.677700
Epoch 33
Validation auc = 0.620892
Epoch 34
Loss = 4.3811e+00, PNorm = 27.4456, GNorm = 1331.2928, lr_0 = 9.5552e-04
Validation auc = 0.637793
Epoch 35
Validation auc = 0.652582
Epoch 36
Validation auc = 0.669718
Epoch 37
Validation auc = 0.676291
Epoch 38
Validation auc = 0.688967
Epoch 39
Loss = 2.1316e+00, PNorm = 27.4542, GNorm = 626.8528, lr_0 = 9.4735e-04
Validation auc = 0.656808
Epoch 40
Validation auc = 0.669953
Epoch 41
Validation auc = 0.610094
Epoch 42
Validation auc = 0.564554
Epoch 43
Validation auc = 0.679812
Epoch 44
Loss = 8.1507e+00, PNorm = 27.4608, GNorm = 2438.1909, lr_0 = 9.3925e-04
Validation auc = 0.674648
Epoch 45
Validation auc = 0.690141
Epoch 46
Validation auc = 0.685211
Epoch 47
Validation auc = 0.698826
Epoch 48
Validation auc = 0.684977
Epoch 49
Loss = 4.4887e+00, PNorm = 27.4692, GNorm = 1009.1351, lr_0 = 9.3122e-04
Validation auc = 0.699531
Epoch 50
Validation auc = 0.668779
Epoch 51
Validation auc = 0.705634
Epoch 52
Validation auc = 0.608451
Epoch 53
Validation auc = 0.685681
Epoch 54
Loss = 4.0794e+00, PNorm = 27.4797, GNorm = 1722.7778, lr_0 = 9.2326e-04
Validation auc = 0.681690
Epoch 55
Validation auc = 0.619953
Epoch 56
Validation auc = 0.678404
Epoch 57
Validation auc = 0.649296
Epoch 58
Validation auc = 0.693897
Epoch 59
Loss = 5.4687e+00, PNorm = 27.4909, GNorm = 859.1907, lr_0 = 9.1537e-04
Validation auc = 0.651174
Epoch 60
Validation auc = 0.668075
Epoch 61
Validation auc = 0.638263
Epoch 62
Validation auc = 0.612207
Epoch 63
Validation auc = 0.620892
Epoch 64
Loss = 5.0246e+00, PNorm = 27.5020, GNorm = 916.4546, lr_0 = 9.0754e-04
Validation auc = 0.648826
Epoch 65
Validation auc = 0.692488
Epoch 66
Validation auc = 0.676761
Epoch 67
Validation auc = 0.660094
Epoch 68
Validation auc = 0.682160
Epoch 69
Loss = 7.8266e-01, PNorm = 27.5118, GNorm = 86.9106, lr_0 = 8.9978e-04
Validation auc = 0.629812
Epoch 70
Validation auc = 0.633333
Epoch 71
Validation auc = 0.595540
Epoch 72
Validation auc = 0.641080
Epoch 73
Validation auc = 0.651408
Epoch 74
Loss = 2.9657e+00, PNorm = 27.5195, GNorm = 990.0962, lr_0 = 8.9209e-04
Validation auc = 0.673709
Epoch 75
Validation auc = 0.664554
Epoch 76
Validation auc = 0.688732
Epoch 77
Validation auc = 0.625117
Epoch 78
Validation auc = 0.695775
Epoch 79
Loss = 2.4579e+00, PNorm = 27.5275, GNorm = 284.2607, lr_0 = 8.8447e-04
Validation auc = 0.629577
Epoch 80
Validation auc = 0.701408
Epoch 81
Validation auc = 0.601878
Epoch 82
Validation auc = 0.673709
Epoch 83
Validation auc = 0.609859
Epoch 84
Loss = 7.0706e+00, PNorm = 27.5376, GNorm = 1474.1789, lr_0 = 8.7691e-04
Validation auc = 0.676056
Epoch 85
Validation auc = 0.650704
Epoch 86
Validation auc = 0.646948
Epoch 87
Validation auc = 0.666901
Epoch 88
Validation auc = 0.673709
Epoch 89
Loss = 4.1833e+00, PNorm = 27.5518, GNorm = 1199.0458, lr_0 = 8.6941e-04
Validation auc = 0.683568
Epoch 90
Validation auc = 0.713615
Epoch 91
Validation auc = 0.626526
Epoch 92
Validation auc = 0.650235
Epoch 93
Validation auc = 0.664789
Epoch 94
Loss = 2.2167e+00, PNorm = 27.5655, GNorm = 96.3633, lr_0 = 8.6198e-04
Validation auc = 0.628873
Epoch 95
Validation auc = 0.684507
Epoch 96
Validation auc = 0.658920
Epoch 97
Validation auc = 0.596009
Epoch 98
Validation auc = 0.649061
Epoch 99
Loss = 5.5608e+00, PNorm = 27.5771, GNorm = 1153.6513, lr_0 = 8.5461e-04
Validation auc = 0.579812
Epoch 100
Validation auc = 0.641784
Epoch 101
Validation auc = 0.652817
Epoch 102
Validation auc = 0.632864
Epoch 103
Validation auc = 0.653052
Epoch 104
Loss = 8.1401e+00, PNorm = 27.5920, GNorm = 1075.6503, lr_0 = 8.4730e-04
Validation auc = 0.692019
Epoch 105
Validation auc = 0.673239
Epoch 106
Validation auc = 0.722535
Epoch 107
Validation auc = 0.717136
Epoch 108
Validation auc = 0.688732
Epoch 109
Loss = 2.2550e+00, PNorm = 27.6075, GNorm = 126.2993, lr_0 = 8.4006e-04
Validation auc = 0.668779
Epoch 110
Validation auc = 0.694366
Epoch 111
Validation auc = 0.670892
Epoch 112
Validation auc = 0.642254
Epoch 113
Validation auc = 0.693662
Epoch 114
Loss = 1.6637e+00, PNorm = 27.6182, GNorm = 181.0274, lr_0 = 8.3288e-04
Validation auc = 0.600704
Epoch 115
Validation auc = 0.665258
Epoch 116
Validation auc = 0.599061
Epoch 117
Validation auc = 0.622066
Epoch 118
Validation auc = 0.680751
Epoch 119
Loss = 1.7158e+00, PNorm = 27.6301, GNorm = 524.7041, lr_0 = 8.2576e-04
Validation auc = 0.660329
Epoch 120
Validation auc = 0.688263
Epoch 121
Validation auc = 0.674178
Epoch 122
Validation auc = 0.686385
Epoch 123
Validation auc = 0.683568
Epoch 124
Loss = 2.1955e+00, PNorm = 27.6482, GNorm = 35.0657, lr_0 = 8.1870e-04
Validation auc = 0.648357
Epoch 125
Validation auc = 0.663850
Epoch 126
Validation auc = 0.638028
Epoch 127
Validation auc = 0.696714
Epoch 128
Validation auc = 0.635211
Epoch 129
Loss = 3.3827e+00, PNorm = 27.6655, GNorm = 223.7096, lr_0 = 8.1170e-04
Validation auc = 0.651174
Epoch 130
Validation auc = 0.659624
Epoch 131
Validation auc = 0.685446
Epoch 132
Validation auc = 0.674883
Epoch 133
Validation auc = 0.653991
Epoch 134
Loss = 7.9093e-01, PNorm = 27.6793, GNorm = 86.6757, lr_0 = 8.0476e-04
Validation auc = 0.639671
Epoch 135
Validation auc = 0.643662
Epoch 136
Validation auc = 0.634507
Epoch 137
Validation auc = 0.608451
Epoch 138
Validation auc = 0.603991
Epoch 139
Loss = 1.2999e+00, PNorm = 27.6882, GNorm = 499.9720, lr_0 = 7.9788e-04
Validation auc = 0.600469
Epoch 140
Validation auc = 0.614554
Epoch 141
Validation auc = 0.588732
Epoch 142
Validation auc = 0.590845
Epoch 143
Validation auc = 0.596009
Epoch 144
Loss = 1.1896e+00, PNorm = 27.6941, GNorm = 396.6176, lr_0 = 7.9106e-04
Validation auc = 0.601643
Epoch 145
Validation auc = 0.662911
Epoch 146
Validation auc = 0.607512
Epoch 147
Validation auc = 0.644836
Epoch 148
Validation auc = 0.676526
Epoch 149
Loss = 3.7823e-01, PNorm = 27.6999, GNorm = 41.8830, lr_0 = 7.8430e-04
Validation auc = 0.624648
Epoch 150
Validation auc = 0.644366
Epoch 151
Validation auc = 0.657042
Epoch 152
Validation auc = 0.659155
Epoch 153
Validation auc = 0.640141
Epoch 154
Loss = 2.0960e-01, PNorm = 27.7037, GNorm = 84.9715, lr_0 = 7.7759e-04
Validation auc = 0.622300
Epoch 155
Validation auc = 0.583803
Epoch 156
Validation auc = 0.655869
Epoch 157
Validation auc = 0.613146
Epoch 158
Validation auc = 0.689202
Epoch 159
Loss = 2.6312e+00, PNorm = 27.7094, GNorm = 770.7163, lr_0 = 7.7095e-04
Validation auc = 0.684038
Epoch 160
Validation auc = 0.653286
Epoch 161
Validation auc = 0.689671
Epoch 162
Validation auc = 0.691080
Epoch 163
Validation auc = 0.668075
Epoch 164
Loss = 1.6504e+00, PNorm = 27.7190, GNorm = 149.5425, lr_0 = 7.6436e-04
Validation auc = 0.680751
Epoch 165
Validation auc = 0.679812
Epoch 166
Validation auc = 0.656808
Epoch 167
Validation auc = 0.683099
Epoch 168
Validation auc = 0.660563
Epoch 169
Loss = 3.4985e+00, PNorm = 27.7316, GNorm = 1301.7493, lr_0 = 7.5782e-04
Validation auc = 0.620188
Epoch 170
Validation auc = 0.650704
Epoch 171
Validation auc = 0.699531
Epoch 172
Validation auc = 0.654460
Epoch 173
Validation auc = 0.684272
Epoch 174
Loss = 1.3944e+00, PNorm = 27.7428, GNorm = 147.6626, lr_0 = 7.5134e-04
Validation auc = 0.693427
Epoch 175
Validation auc = 0.679812
Epoch 176
Validation auc = 0.642254
Epoch 177
Validation auc = 0.703991
Epoch 178
Validation auc = 0.698826
Epoch 179
Loss = 1.2638e+00, PNorm = 27.7504, GNorm = 231.9342, lr_0 = 7.4492e-04
Validation auc = 0.659155
Epoch 180
Validation auc = 0.663615
Epoch 181
Validation auc = 0.678404
Epoch 182
Validation auc = 0.668310
Epoch 183
Validation auc = 0.575117
Epoch 184
Loss = 2.0574e+00, PNorm = 27.7570, GNorm = 38.8665, lr_0 = 7.3855e-04
Validation auc = 0.680282
Epoch 185
Validation auc = 0.684038
Epoch 186
Validation auc = 0.643192
Epoch 187
Validation auc = 0.668545
Epoch 188
Validation auc = 0.662441
Epoch 189
Loss = 4.3169e+00, PNorm = 27.7654, GNorm = 586.5236, lr_0 = 7.3224e-04
Validation auc = 0.663850
Epoch 190
Validation auc = 0.656103
Epoch 191
Validation auc = 0.685211
Epoch 192
Validation auc = 0.688028
Epoch 193
Validation auc = 0.669249
Epoch 194
Loss = 9.9712e-01, PNorm = 27.7746, GNorm = 303.4620, lr_0 = 7.2598e-04
Validation auc = 0.656338
Epoch 195
Validation auc = 0.642019
Epoch 196
Validation auc = 0.621831
Epoch 197
Validation auc = 0.603052
Epoch 198
Validation auc = 0.602817
Epoch 199
Loss = 1.0984e-01, PNorm = 27.7826, GNorm = 93.5196, lr_0 = 7.1977e-04
Validation auc = 0.616901
Epoch 200
Validation auc = 0.613146
Epoch 201
Validation auc = 0.601174
Epoch 202
Validation auc = 0.628169
Epoch 203
Validation auc = 0.627465
Epoch 204
Loss = 3.4964e-02, PNorm = 27.7873, GNorm = 28.4534, lr_0 = 7.1362e-04
Validation auc = 0.620657
Epoch 205
Validation auc = 0.630751
Epoch 206
Validation auc = 0.605634
Epoch 207
Validation auc = 0.609624
Epoch 208
Validation auc = 0.616901
Epoch 209
Loss = 3.1554e-02, PNorm = 27.7908, GNorm = 10.4862, lr_0 = 7.0752e-04
Validation auc = 0.609624
Epoch 210
Validation auc = 0.617606
Epoch 211
Validation auc = 0.623709
Epoch 212
Validation auc = 0.637559
Epoch 213
Validation auc = 0.626526
Epoch 214
Loss = 4.3170e-02, PNorm = 27.7939, GNorm = 80.2925, lr_0 = 7.0147e-04
Validation auc = 0.617136
Epoch 215
Validation auc = 0.660329
Epoch 216
Validation auc = 0.646009
Epoch 217
Validation auc = 0.616667
Epoch 218
Validation auc = 0.622535
Epoch 219
Loss = 1.9919e-02, PNorm = 27.7957, GNorm = 10.1393, lr_0 = 6.9548e-04
Validation auc = 0.642723
Epoch 220
Validation auc = 0.609390
Epoch 221
Validation auc = 0.618310
Epoch 222
Validation auc = 0.615728
Epoch 223
Validation auc = 0.607042
Epoch 224
Loss = 1.4491e-01, PNorm = 27.7971, GNorm = 39.5976, lr_0 = 6.8953e-04
Validation auc = 0.616901
Epoch 225
Validation auc = 0.615493
Epoch 226
Validation auc = 0.607981
Epoch 227
Validation auc = 0.611268
Epoch 228
Validation auc = 0.615962
Epoch 229
Loss = 2.6625e-03, PNorm = 27.7984, GNorm = 10.0776, lr_0 = 6.8364e-04
Validation auc = 0.624413
Epoch 230
Validation auc = 0.598122
Epoch 231
Validation auc = 0.626291
Epoch 232
Validation auc = 0.653286
Epoch 233
Validation auc = 0.659155
Epoch 234
Loss = 8.8809e-03, PNorm = 27.7993, GNorm = 8.4428, lr_0 = 6.7779e-04
Validation auc = 0.670188
Epoch 235
Validation auc = 0.695070
Epoch 236
Validation auc = 0.682864
Epoch 237
Validation auc = 0.676995
Epoch 238
Validation auc = 0.670423
Epoch 239
Loss = 6.6053e-02, PNorm = 27.8013, GNorm = 125.8390, lr_0 = 6.7200e-04
Validation auc = 0.664554
Epoch 240
Validation auc = 0.619718
Epoch 241
Validation auc = 0.618545
Epoch 242
Validation auc = 0.589437
Epoch 243
Validation auc = 0.576761
Epoch 244
Loss = 2.5054e-01, PNorm = 27.8027, GNorm = 176.7128, lr_0 = 6.6625e-04
Validation auc = 0.585681
Epoch 245
Validation auc = 0.605869
Epoch 246
Validation auc = 0.611268
Epoch 247
Validation auc = 0.634507
Epoch 248
Validation auc = 0.659624
Epoch 249
Loss = 1.5017e-01, PNorm = 27.8040, GNorm = 87.9650, lr_0 = 6.6056e-04
Validation auc = 0.650000
Epoch 250
Validation auc = 0.649296
Epoch 251
Validation auc = 0.664554
Epoch 252
Validation auc = 0.641784
Epoch 253
Validation auc = 0.651878
Epoch 254
Loss = 3.1491e-01, PNorm = 27.8057, GNorm = 248.2471, lr_0 = 6.5491e-04
Validation auc = 0.646244
Epoch 255
Validation auc = 0.645070
Epoch 256
Validation auc = 0.685211
Epoch 257
Validation auc = 0.665493
Epoch 258
Validation auc = 0.646009
Epoch 259
Loss = 1.1225e-01, PNorm = 27.8070, GNorm = 15.3234, lr_0 = 6.4931e-04
Validation auc = 0.675587
Epoch 260
Validation auc = 0.665493
Epoch 261
Validation auc = 0.607042
Epoch 262
Validation auc = 0.683099
Epoch 263
Validation auc = 0.688028
Epoch 264
Loss = 6.7514e-01, PNorm = 27.8094, GNorm = 24.8624, lr_0 = 6.4376e-04
Validation auc = 0.640141
Epoch 265
Validation auc = 0.673239
Epoch 266
Validation auc = 0.672770
Epoch 267
Validation auc = 0.664789
Epoch 268
Validation auc = 0.629577
Epoch 269
Loss = 1.4453e+00, PNorm = 27.8166, GNorm = 161.1813, lr_0 = 6.3826e-04
Validation auc = 0.686620
Epoch 270
Validation auc = 0.698122
Epoch 271
Validation auc = 0.664789
Epoch 272
Validation auc = 0.673005
Epoch 273
Validation auc = 0.703052
Epoch 274
Loss = 2.0467e+00, PNorm = 27.8237, GNorm = 536.5988, lr_0 = 6.3280e-04
Validation auc = 0.703756
Epoch 275
Validation auc = 0.666197
Epoch 276
Validation auc = 0.674648
Epoch 277
Validation auc = 0.707512
Epoch 278
Validation auc = 0.672066
Epoch 279
Loss = 6.4034e-01, PNorm = 27.8304, GNorm = 119.1672, lr_0 = 6.2739e-04
Validation auc = 0.620892
Epoch 280
Validation auc = 0.665493
Epoch 281
Validation auc = 0.681925
Epoch 282
Validation auc = 0.621596
Epoch 283
Validation auc = 0.624648
Epoch 284
Loss = 6.2954e-01, PNorm = 27.8345, GNorm = 273.8425, lr_0 = 6.2203e-04
Validation auc = 0.679812
Epoch 285
Validation auc = 0.660094
Epoch 286
Validation auc = 0.620657
Epoch 287
Validation auc = 0.700469
Epoch 288
Validation auc = 0.681925
Epoch 289
Loss = 7.0816e-01, PNorm = 27.8383, GNorm = 3.2478, lr_0 = 6.1671e-04
Validation auc = 0.605164
Epoch 290
Validation auc = 0.708685
Epoch 291
Validation auc = 0.736385
Epoch 292
Validation auc = 0.736385
Epoch 293
Validation auc = 0.691080
Epoch 294
Loss = 1.4219e+00, PNorm = 27.8424, GNorm = 543.3675, lr_0 = 6.1144e-04
Validation auc = 0.726526
Epoch 295
Validation auc = 0.701174
Epoch 296
Validation auc = 0.727700
Epoch 297
Validation auc = 0.662911
Epoch 298
Validation auc = 0.660329
Epoch 299
Loss = 4.2899e-01, PNorm = 27.8481, GNorm = 149.1884, lr_0 = 6.0621e-04
Validation auc = 0.680751
Model 0 best validation auc = 0.736385 on epoch 291
Loading pretrained parameter "ffn.1.weight".
Loading pretrained parameter "ffn.1.bias".
Loading pretrained parameter "ffn.4.weight".
Loading pretrained parameter "ffn.4.bias".
Loading pretrained parameter "ffn.7.weight".
Loading pretrained parameter "ffn.7.bias".
Moving model to cuda
Model 0 test auc = 0.629741
Ensemble test auc = 0.629741
Fold 3
Splitting data with seed 3
Class sizes
sars_cov_two_cl_protease_active 0: 89.69%, 1: 10.31%
Total size = 485 | train size = 485 | val size = 157 | test size = 162
With class_balance, effective train size = 100
Building model 0
MoleculeModel(
  (sigmoid): Sigmoid()
  (encoder): MPN()
  (ffn): Sequential(
    (0): Dropout(p=0.0, inplace=False)
    (1): Linear(in_features=300, out_features=400, bias=True)
    (2): ReLU()
    (3): Dropout(p=0.0, inplace=False)
    (4): Linear(in_features=400, out_features=400, bias=True)
    (5): ReLU()
    (6): Dropout(p=0.0, inplace=False)
    (7): Linear(in_features=400, out_features=1, bias=True)
  )
)
Number of parameters = 281,201
Moving model to cuda
Epoch 0
Validation auc = 0.486620
Epoch 1
Validation auc = 0.493897
Epoch 2
Validation auc = 0.562911
Epoch 3
Validation auc = 0.638967
Epoch 4
Loss = 1.8303e+01, PNorm = 27.3576, GNorm = 1354.7423, lr_0 = 6.5000e-04
Validation auc = 0.637559
Epoch 5
Validation auc = 0.667606
Epoch 6
Validation auc = 0.608216
Epoch 7
Validation auc = 0.652582
Epoch 8
Validation auc = 0.606573
Epoch 9
Loss = 1.9495e+01, PNorm = 27.3714, GNorm = 2066.2430, lr_0 = 9.9743e-04
Validation auc = 0.533333
Epoch 10
Validation auc = 0.592723
Epoch 11
Validation auc = 0.598592
Epoch 12
Validation auc = 0.635211
Epoch 13
Validation auc = 0.631690
Epoch 14
Loss = 1.2620e+01, PNorm = 27.3901, GNorm = 592.4107, lr_0 = 9.8890e-04
Validation auc = 0.583099
Epoch 15
Validation auc = 0.649296
Epoch 16
Validation auc = 0.662207
Epoch 17
Validation auc = 0.658685
Epoch 18
Validation auc = 0.607512
Epoch 19
Loss = 8.1765e+00, PNorm = 27.4088, GNorm = 1103.4448, lr_0 = 9.8045e-04
Validation auc = 0.571831
Epoch 20
Validation auc = 0.552113
Epoch 21
Validation auc = 0.569249
Epoch 22
Validation auc = 0.625587
Epoch 23
Validation auc = 0.636385
Epoch 24
Loss = 8.0536e+00, PNorm = 27.4271, GNorm = 271.4736, lr_0 = 9.7207e-04
Validation auc = 0.641080
Epoch 25
Validation auc = 0.654460
Epoch 26
Validation auc = 0.657277
Epoch 27
Validation auc = 0.574648
Epoch 28
Validation auc = 0.639906
Epoch 29
Loss = 6.4348e+00, PNorm = 27.4448, GNorm = 1483.9275, lr_0 = 9.6376e-04
Validation auc = 0.651408
Epoch 30
Validation auc = 0.631455
Epoch 31
Validation auc = 0.620657
Epoch 32
Validation auc = 0.636620
Epoch 33
Validation auc = 0.595070
Epoch 34
Loss = 2.0664e+00, PNorm = 27.4582, GNorm = 115.6601, lr_0 = 9.5552e-04
Validation auc = 0.607042
Epoch 35
Validation auc = 0.601408
Epoch 36
Validation auc = 0.617840
Epoch 37
Validation auc = 0.652582
Epoch 38
Validation auc = 0.649531
Epoch 39
Loss = 2.5092e+00, PNorm = 27.4683, GNorm = 1188.1061, lr_0 = 9.4735e-04
Validation auc = 0.687559
Epoch 40
Validation auc = 0.684742
Epoch 41
Validation auc = 0.655164
Epoch 42
Validation auc = 0.681221
Epoch 43
Validation auc = 0.622300
Epoch 44
Loss = 5.4321e+00, PNorm = 27.4790, GNorm = 276.2957, lr_0 = 9.3925e-04
Validation auc = 0.633803
Epoch 45
Validation auc = 0.581221
Epoch 46
Validation auc = 0.560094
Epoch 47
Validation auc = 0.602347
Epoch 48
Validation auc = 0.596479
Epoch 49
Loss = 6.0169e+00, PNorm = 27.4907, GNorm = 788.8174, lr_0 = 9.3122e-04
Validation auc = 0.638732
Epoch 50
Validation auc = 0.671596
Epoch 51
Validation auc = 0.688732
Epoch 52
Validation auc = 0.687559
Epoch 53
Validation auc = 0.689671
Epoch 54
Loss = 1.3265e+00, PNorm = 27.5007, GNorm = 262.3141, lr_0 = 9.2326e-04
Validation auc = 0.674648
Epoch 55
Validation auc = 0.635211
Epoch 56
Validation auc = 0.641080
Epoch 57
Validation auc = 0.580282
Epoch 58
Validation auc = 0.669484
Epoch 59
Loss = 4.8412e-01, PNorm = 27.5095, GNorm = 113.6368, lr_0 = 9.1537e-04
Validation auc = 0.663850
Epoch 60
Validation auc = 0.677934
Epoch 61
Validation auc = 0.664319
Epoch 62
Validation auc = 0.670188
Epoch 63
Validation auc = 0.597418
Epoch 64
Loss = 1.8561e+00, PNorm = 27.5169, GNorm = 673.4161, lr_0 = 9.0754e-04
Validation auc = 0.676526
Epoch 65
Validation auc = 0.610094
Epoch 66
Validation auc = 0.674178
Epoch 67
Validation auc = 0.649765
Epoch 68
Validation auc = 0.675117
Epoch 69
Loss = 2.2369e+00, PNorm = 27.5228, GNorm = 1418.6808, lr_0 = 8.9978e-04
Validation auc = 0.666901
Epoch 70
Validation auc = 0.604695
Epoch 71
Validation auc = 0.666667
Epoch 72
Validation auc = 0.651174
Epoch 73
Validation auc = 0.601878
Epoch 74
Loss = 4.7831e+00, PNorm = 27.5293, GNorm = 1296.7637, lr_0 = 8.9209e-04
Validation auc = 0.652347
Epoch 75
Validation auc = 0.651643
Epoch 76
Validation auc = 0.591549
Epoch 77
Validation auc = 0.590376
Epoch 78
Validation auc = 0.679343
Epoch 79
Loss = 7.5941e+00, PNorm = 27.5458, GNorm = 1601.1718, lr_0 = 8.8447e-04
Validation auc = 0.660094
Epoch 80
Validation auc = 0.651174
Epoch 81
Validation auc = 0.666197
Epoch 82
Validation auc = 0.694366
Epoch 83
Validation auc = 0.619718
Epoch 84
Loss = 2.4676e+00, PNorm = 27.5649, GNorm = 29.5253, lr_0 = 8.7691e-04
Validation auc = 0.632864
Epoch 85
Validation auc = 0.636150
Epoch 86
Validation auc = 0.678638
Epoch 87
Validation auc = 0.657277
Epoch 88
Validation auc = 0.592019
Epoch 89
Loss = 8.4808e+00, PNorm = 27.5796, GNorm = 1126.8992, lr_0 = 8.6941e-04
Validation auc = 0.674413
Epoch 90
Validation auc = 0.635915
Epoch 91
Validation auc = 0.612207
Epoch 92
Validation auc = 0.666901
Epoch 93
Validation auc = 0.678169
Epoch 94
Loss = 2.6238e+00, PNorm = 27.5965, GNorm = 457.8494, lr_0 = 8.6198e-04
Validation auc = 0.681221
Epoch 95
Validation auc = 0.688732
Epoch 96
Validation auc = 0.679343
Epoch 97
Validation auc = 0.608685
Epoch 98
Validation auc = 0.629577
Epoch 99
Loss = 2.3881e+00, PNorm = 27.6097, GNorm = 762.1377, lr_0 = 8.5461e-04
Validation auc = 0.676995
Epoch 100
Validation auc = 0.630751
Epoch 101
Validation auc = 0.676995
Epoch 102
Validation auc = 0.692958
Epoch 103
Validation auc = 0.679577
Epoch 104
Loss = 1.4984e+00, PNorm = 27.6217, GNorm = 121.4145, lr_0 = 8.4730e-04
Validation auc = 0.702582
Epoch 105
Validation auc = 0.693897
Epoch 106
Validation auc = 0.670423
Epoch 107
Validation auc = 0.688028
Epoch 108
Validation auc = 0.678169
Epoch 109
Loss = 7.7764e-01, PNorm = 27.6308, GNorm = 421.9379, lr_0 = 8.4006e-04
Validation auc = 0.662911
Epoch 110
Validation auc = 0.658451
Epoch 111
Validation auc = 0.663850
Epoch 112
Validation auc = 0.595540
Epoch 113
Validation auc = 0.654930
Epoch 114
Loss = 1.8403e+00, PNorm = 27.6356, GNorm = 115.8693, lr_0 = 8.3288e-04
Validation auc = 0.567606
Epoch 115
Validation auc = 0.690610
Epoch 116
Validation auc = 0.642019
Epoch 117
Validation auc = 0.717606
Epoch 118
Validation auc = 0.719718
Epoch 119
Loss = 2.4334e+00, PNorm = 27.6409, GNorm = 794.9250, lr_0 = 8.2576e-04
Validation auc = 0.667136
Epoch 120
Validation auc = 0.699061
Epoch 121
Validation auc = 0.656338
Epoch 122
Validation auc = 0.698122
Epoch 123
Validation auc = 0.710329
Epoch 124
Loss = 4.2935e+00, PNorm = 27.6496, GNorm = 1329.1304, lr_0 = 8.1870e-04
Validation auc = 0.655399
Epoch 125
Validation auc = 0.682864
Epoch 126
Validation auc = 0.656103
Epoch 127
Validation auc = 0.668779
Epoch 128
Validation auc = 0.692019
Epoch 129
Loss = 1.3353e+00, PNorm = 27.6575, GNorm = 104.2225, lr_0 = 8.1170e-04
Validation auc = 0.679108
Epoch 130
Validation auc = 0.703756
Epoch 131
Validation auc = 0.683568
Epoch 132
Validation auc = 0.664085
Epoch 133
Validation auc = 0.710798
Epoch 134
Loss = 2.1512e+00, PNorm = 27.6646, GNorm = 737.8742, lr_0 = 8.0476e-04
Validation auc = 0.703756
Epoch 135
Validation auc = 0.664319
Epoch 136
Validation auc = 0.692723
Epoch 137
Validation auc = 0.685446
Epoch 138
Validation auc = 0.638732
Epoch 139
Loss = 6.6786e-01, PNorm = 27.6726, GNorm = 195.0465, lr_0 = 7.9788e-04
Validation auc = 0.678404
Epoch 140
Validation auc = 0.661502
Epoch 141
Validation auc = 0.697887
Epoch 142
Validation auc = 0.714085
Epoch 143
Validation auc = 0.688967
Epoch 144
Loss = 9.0739e-01, PNorm = 27.6845, GNorm = 112.0224, lr_0 = 7.9106e-04
Validation auc = 0.699765
Epoch 145
Validation auc = 0.659155
Epoch 146
Validation auc = 0.636620
Epoch 147
Validation auc = 0.599061
Epoch 148
Validation auc = 0.662676
Epoch 149
Loss = 2.2869e-01, PNorm = 27.6930, GNorm = 80.2521, lr_0 = 7.8430e-04
Validation auc = 0.654695
Epoch 150
Validation auc = 0.704695
Epoch 151
Validation auc = 0.715962
Epoch 152
Validation auc = 0.635915
Epoch 153
Validation auc = 0.691315
Epoch 154
Loss = 1.6860e-01, PNorm = 27.6978, GNorm = 95.4892, lr_0 = 7.7759e-04
Validation auc = 0.681221
Epoch 155
Validation auc = 0.635211
Epoch 156
Validation auc = 0.675117
Epoch 157
Validation auc = 0.689202
Epoch 158
Validation auc = 0.721596
Epoch 159
Loss = 6.7893e-01, PNorm = 27.7009, GNorm = 143.1713, lr_0 = 7.7095e-04
Validation auc = 0.723944
Epoch 160
Validation auc = 0.677934
Epoch 161
Validation auc = 0.722066
Epoch 162
Validation auc = 0.688967
Epoch 163
Validation auc = 0.639906
Epoch 164
Loss = 4.0331e-01, PNorm = 27.7045, GNorm = 284.0837, lr_0 = 7.6436e-04
Validation auc = 0.688263
Epoch 165
Validation auc = 0.634507
Epoch 166
Validation auc = 0.709155
Epoch 167
Validation auc = 0.697418
Epoch 168
Validation auc = 0.701408
Epoch 169
Loss = 2.3249e-01, PNorm = 27.7086, GNorm = 174.3533, lr_0 = 7.5782e-04
Validation auc = 0.698592
Epoch 170
Validation auc = 0.598826
Epoch 171
Validation auc = 0.633333
Epoch 172
Validation auc = 0.609859
Epoch 173
Validation auc = 0.696714
Epoch 174
Loss = 5.9253e+00, PNorm = 27.7156, GNorm = 1123.5551, lr_0 = 7.5134e-04
Validation auc = 0.618779
Epoch 175
Validation auc = 0.682629
Epoch 176
Validation auc = 0.739202
Epoch 177
Validation auc = 0.681690
Epoch 178
Validation auc = 0.725587
Epoch 179
Loss = 2.2579e+00, PNorm = 27.7359, GNorm = 640.3310, lr_0 = 7.4492e-04
Validation auc = 0.690610
Epoch 180
Validation auc = 0.687559
Epoch 181
Validation auc = 0.678169
Epoch 182
Validation auc = 0.635446
Epoch 183
Validation auc = 0.688498
Epoch 184
Loss = 7.0502e-01, PNorm = 27.7536, GNorm = 70.0096, lr_0 = 7.3855e-04
Validation auc = 0.696244
Epoch 185
Validation auc = 0.652347
Epoch 186
Validation auc = 0.696714
Epoch 187
Validation auc = 0.681690
Epoch 188
Validation auc = 0.630047
Epoch 189
Loss = 5.0545e-01, PNorm = 27.7649, GNorm = 418.1355, lr_0 = 7.3224e-04
Validation auc = 0.680516
Epoch 190
Validation auc = 0.661268
Epoch 191
Validation auc = 0.634507
Epoch 192
Validation auc = 0.658920
Epoch 193
Validation auc = 0.648122
Epoch 194
Loss = 2.4431e-01, PNorm = 27.7711, GNorm = 62.5599, lr_0 = 7.2598e-04
Validation auc = 0.626291
Epoch 195
Validation auc = 0.689671
Epoch 196
Validation auc = 0.656338
Epoch 197
Validation auc = 0.684272
Epoch 198
Validation auc = 0.701408
Epoch 199
Loss = 5.2653e-01, PNorm = 27.7752, GNorm = 35.2832, lr_0 = 7.1977e-04
Validation auc = 0.642723
Epoch 200
Validation auc = 0.707981
Epoch 201
Validation auc = 0.705399
Epoch 202
Validation auc = 0.667840
Epoch 203
Validation auc = 0.723239
Epoch 204
Loss = 3.0108e-01, PNorm = 27.7797, GNorm = 81.0325, lr_0 = 7.1362e-04
Validation auc = 0.711268
Epoch 205
Validation auc = 0.694836
Epoch 206
Validation auc = 0.650000
Epoch 207
Validation auc = 0.699061
Epoch 208
Validation auc = 0.701878
Epoch 209
Loss = 5.0564e-01, PNorm = 27.7846, GNorm = 260.2778, lr_0 = 7.0752e-04
Validation auc = 0.634977
Epoch 210
Validation auc = 0.711737
Epoch 211
Validation auc = 0.709859
Epoch 212
Validation auc = 0.699765
Epoch 213
Validation auc = 0.677700
Epoch 214
Loss = 2.9582e-01, PNorm = 27.7897, GNorm = 387.1245, lr_0 = 7.0147e-04
Validation auc = 0.701408
Epoch 215
Validation auc = 0.645775
Epoch 216
Validation auc = 0.638028
Epoch 217
Validation auc = 0.672770
Epoch 218
Validation auc = 0.707981
Epoch 219
Loss = 3.4815e-01, PNorm = 27.7935, GNorm = 87.7985, lr_0 = 6.9548e-04
Validation auc = 0.682629
Epoch 220
Validation auc = 0.728169
Epoch 221
Validation auc = 0.701408
Epoch 222
Validation auc = 0.714085
Epoch 223
Validation auc = 0.681221
Epoch 224
Loss = 1.3275e+00, PNorm = 27.7966, GNorm = 293.7287, lr_0 = 6.8953e-04
Validation auc = 0.728638
Epoch 225
Validation auc = 0.702582
Epoch 226
Validation auc = 0.652582
Epoch 227
Validation auc = 0.675587
Epoch 228
Validation auc = 0.695775
Epoch 229
Loss = 1.9462e+00, PNorm = 27.8026, GNorm = 173.9328, lr_0 = 6.8364e-04
Validation auc = 0.623474
Epoch 230
Validation auc = 0.732629
Epoch 231
Validation auc = 0.709390
Epoch 232
Validation auc = 0.726995
Epoch 233
Validation auc = 0.706808
Epoch 234
Loss = 6.9963e-01, PNorm = 27.8120, GNorm = 212.8292, lr_0 = 6.7779e-04
Validation auc = 0.708216
Epoch 235
Validation auc = 0.672770
Epoch 236
Validation auc = 0.675352
Epoch 237
Validation auc = 0.720657
Epoch 238
Validation auc = 0.709624
Epoch 239
Loss = 1.6631e+00, PNorm = 27.8218, GNorm = 632.1237, lr_0 = 6.7200e-04
Validation auc = 0.694836
Epoch 240
Validation auc = 0.723944
Epoch 241
Validation auc = 0.675117
Epoch 242
Validation auc = 0.633099
Epoch 243
Validation auc = 0.633568
Epoch 244
Loss = 2.8660e-01, PNorm = 27.8302, GNorm = 75.8199, lr_0 = 6.6625e-04
Validation auc = 0.629577
Epoch 245
Validation auc = 0.619484
Epoch 246
Validation auc = 0.634742
Epoch 247
Validation auc = 0.697418
Epoch 248
Validation auc = 0.684742
Epoch 249
Loss = 8.2253e-01, PNorm = 27.8343, GNorm = 724.4051, lr_0 = 6.6056e-04
Validation auc = 0.702113
Epoch 250
Validation auc = 0.718779
Epoch 251
Validation auc = 0.648592
Epoch 252
Validation auc = 0.720423
Epoch 253
Validation auc = 0.719953
Epoch 254
Loss = 6.8212e-01, PNorm = 27.8383, GNorm = 30.5733, lr_0 = 6.5491e-04
Validation auc = 0.669484
Epoch 255
Validation auc = 0.739906
Epoch 256
Validation auc = 0.738498
Epoch 257
Validation auc = 0.697183
Epoch 258
Validation auc = 0.688967
Epoch 259
Loss = 9.6367e-01, PNorm = 27.8423, GNorm = 189.1286, lr_0 = 6.4931e-04
Validation auc = 0.705634
Epoch 260
Validation auc = 0.674178
Epoch 261
Validation auc = 0.649531
Epoch 262
Validation auc = 0.644131
Epoch 263
Validation auc = 0.614789
Epoch 264
Loss = 4.6758e-01, PNorm = 27.8463, GNorm = 523.7048, lr_0 = 6.4376e-04
Validation auc = 0.632864
Epoch 265
Validation auc = 0.691080
Epoch 266
Validation auc = 0.688967
Epoch 267
Validation auc = 0.632629
Epoch 268
Validation auc = 0.704460
Epoch 269
Loss = 4.9292e-01, PNorm = 27.8502, GNorm = 233.5195, lr_0 = 6.3826e-04
Validation auc = 0.698357
Epoch 270
Validation auc = 0.627700
Epoch 271
Validation auc = 0.653756
Epoch 272
Validation auc = 0.664789
Epoch 273
Validation auc = 0.646009
Epoch 274
Loss = 1.3753e-01, PNorm = 27.8535, GNorm = 127.4154, lr_0 = 6.3280e-04
Validation auc = 0.646479
Epoch 275
Validation auc = 0.678404
Epoch 276
Validation auc = 0.694366
Epoch 277
Validation auc = 0.626056
Epoch 278
Validation auc = 0.703052
Epoch 279
Loss = 3.9936e-01, PNorm = 27.8565, GNorm = 145.0996, lr_0 = 6.2739e-04
Validation auc = 0.683568
Epoch 280
Validation auc = 0.639202
Epoch 281
Validation auc = 0.683568
Epoch 282
Validation auc = 0.717136
Epoch 283
Validation auc = 0.714319
Epoch 284
Loss = 1.3898e+00, PNorm = 27.8604, GNorm = 78.2530, lr_0 = 6.2203e-04
Validation auc = 0.668075
Epoch 285
Validation auc = 0.650000
Epoch 286
Validation auc = 0.698826
Epoch 287
Validation auc = 0.708685
Epoch 288
Validation auc = 0.634742
Epoch 289
Loss = 9.3275e-01, PNorm = 27.8650, GNorm = 81.4879, lr_0 = 6.1671e-04
Validation auc = 0.716901
Epoch 290
Validation auc = 0.676526
Epoch 291
Validation auc = 0.661033
Epoch 292
Validation auc = 0.720423
Epoch 293
Validation auc = 0.711268
Epoch 294
Loss = 3.3307e-01, PNorm = 27.8703, GNorm = 38.7055, lr_0 = 6.1144e-04
Validation auc = 0.672066
Epoch 295
Validation auc = 0.665962
Epoch 296
Validation auc = 0.637793
Epoch 297
Validation auc = 0.667606
Epoch 298
Validation auc = 0.698357
Epoch 299
Loss = 3.7971e-01, PNorm = 27.8732, GNorm = 125.9642, lr_0 = 6.0621e-04
Validation auc = 0.656338
Model 0 best validation auc = 0.739906 on epoch 255
Loading pretrained parameter "ffn.1.weight".
Loading pretrained parameter "ffn.1.bias".
Loading pretrained parameter "ffn.4.weight".
Loading pretrained parameter "ffn.4.bias".
Loading pretrained parameter "ffn.7.weight".
Loading pretrained parameter "ffn.7.bias".
Moving model to cuda
Model 0 test auc = 0.722757
Ensemble test auc = 0.722757
Fold 4
Splitting data with seed 4
Class sizes
sars_cov_two_cl_protease_active 0: 89.69%, 1: 10.31%
Total size = 485 | train size = 485 | val size = 157 | test size = 162
With class_balance, effective train size = 100
Building model 0
MoleculeModel(
  (sigmoid): Sigmoid()
  (encoder): MPN()
  (ffn): Sequential(
    (0): Dropout(p=0.0, inplace=False)
    (1): Linear(in_features=300, out_features=400, bias=True)
    (2): ReLU()
    (3): Dropout(p=0.0, inplace=False)
    (4): Linear(in_features=400, out_features=400, bias=True)
    (5): ReLU()
    (6): Dropout(p=0.0, inplace=False)
    (7): Linear(in_features=400, out_features=1, bias=True)
  )
)
Number of parameters = 281,201
Moving model to cuda
Epoch 0
Validation auc = 0.483568
Epoch 1
Validation auc = 0.496244
Epoch 2
Validation auc = 0.458685
Epoch 3
Validation auc = 0.553286
Epoch 4
Loss = 3.5193e+01, PNorm = 27.3577, GNorm = 1092.5359, lr_0 = 6.5000e-04
Validation auc = 0.527700
Epoch 5
Validation auc = 0.547418
Epoch 6
Validation auc = 0.674883
Epoch 7
Validation auc = 0.680751
Epoch 8
Validation auc = 0.559155
Epoch 9
Loss = 4.5142e+01, PNorm = 27.3729, GNorm = 2131.7210, lr_0 = 9.9743e-04
Validation auc = 0.677465
Epoch 10
Validation auc = 0.663850
Epoch 11
Validation auc = 0.673709
Epoch 12
Validation auc = 0.534742
Epoch 13
Validation auc = 0.668545
Epoch 14
Loss = 3.0727e+01, PNorm = 27.3940, GNorm = 2920.9378, lr_0 = 9.8890e-04
Validation auc = 0.662441
Epoch 15
Validation auc = 0.524178
Epoch 16
Validation auc = 0.589671
Epoch 17
Validation auc = 0.652817
Epoch 18
Validation auc = 0.668545
Epoch 19
Loss = 1.3609e+01, PNorm = 27.4153, GNorm = 1171.0381, lr_0 = 9.8045e-04
Validation auc = 0.561972
Epoch 20
Validation auc = 0.659624
Epoch 21
Validation auc = 0.654460
Epoch 22
Validation auc = 0.692958
Epoch 23
Validation auc = 0.614085
Epoch 24
Loss = 9.0141e+00, PNorm = 27.4364, GNorm = 318.0055, lr_0 = 9.7207e-04
Validation auc = 0.678638
Epoch 25
Validation auc = 0.675117
Epoch 26
Validation auc = 0.644131
Epoch 27
Validation auc = 0.654930
Epoch 28
Validation auc = 0.633099
Epoch 29
Loss = 4.1518e+00, PNorm = 27.4514, GNorm = 119.2575, lr_0 = 9.6376e-04
Validation auc = 0.654930
Epoch 30
Validation auc = 0.608920
Epoch 31
Validation auc = 0.613615
Epoch 32
Validation auc = 0.629108
Epoch 33
Validation auc = 0.623239
Epoch 34
Loss = 1.8755e+00, PNorm = 27.4627, GNorm = 861.0937, lr_0 = 9.5552e-04
Validation auc = 0.620657
Epoch 35
Validation auc = 0.643662
Epoch 36
Validation auc = 0.625352
Epoch 37
Validation auc = 0.613380
Epoch 38
Validation auc = 0.615962
Epoch 39
Loss = 2.6922e+00, PNorm = 27.4704, GNorm = 1043.0018, lr_0 = 9.4735e-04
Validation auc = 0.606103
Epoch 40
Validation auc = 0.643427
Epoch 41
Validation auc = 0.613380
Epoch 42
Validation auc = 0.643662
Epoch 43
Validation auc = 0.632864
Epoch 44
Loss = 5.0749e+00, PNorm = 27.4781, GNorm = 1898.9109, lr_0 = 9.3925e-04
Validation auc = 0.643192
Epoch 45
Validation auc = 0.652582
Epoch 46
Validation auc = 0.617840
Epoch 47
Validation auc = 0.650704
Epoch 48
Validation auc = 0.641315
Epoch 49
Loss = 8.3002e+00, PNorm = 27.4866, GNorm = 1820.5412, lr_0 = 9.3122e-04
Validation auc = 0.627230
Epoch 50
Validation auc = 0.608920
Epoch 51
Validation auc = 0.610563
Epoch 52
Validation auc = 0.667606
Epoch 53
Validation auc = 0.693427
Epoch 54
Loss = 2.3722e+00, PNorm = 27.4968, GNorm = 111.6433, lr_0 = 9.2326e-04
Validation auc = 0.621127
Epoch 55
Validation auc = 0.684742
Epoch 56
Validation auc = 0.671831
Epoch 57
Validation auc = 0.635681
Epoch 58
Validation auc = 0.634742
Epoch 59
Loss = 2.6518e+00, PNorm = 27.5053, GNorm = 647.2123, lr_0 = 9.1537e-04
Validation auc = 0.596479
Epoch 60
Validation auc = 0.607042
Epoch 61
Validation auc = 0.615023
Epoch 62
Validation auc = 0.608920
Epoch 63
Validation auc = 0.674648
Epoch 64
Loss = 9.0027e-01, PNorm = 27.5134, GNorm = 416.2044, lr_0 = 9.0754e-04
Validation auc = 0.656338
Epoch 65
Validation auc = 0.690141
Epoch 66
Validation auc = 0.650235
Epoch 67
Validation auc = 0.704695
Epoch 68
Validation auc = 0.631925
Epoch 69
Loss = 2.2468e+00, PNorm = 27.5212, GNorm = 128.2260, lr_0 = 8.9978e-04
Validation auc = 0.652582
Epoch 70
Validation auc = 0.614319
Epoch 71
Validation auc = 0.612676
Epoch 72
Validation auc = 0.608451
Epoch 73
Validation auc = 0.613850
Epoch 74
Loss = 7.3123e-01, PNorm = 27.5288, GNorm = 54.5822, lr_0 = 8.9209e-04
Validation auc = 0.627700
Epoch 75
Validation auc = 0.653991
Epoch 76
Validation auc = 0.653521
Epoch 77
Validation auc = 0.627700
Epoch 78
Validation auc = 0.691080
Epoch 79
Loss = 1.1092e+00, PNorm = 27.5337, GNorm = 166.7945, lr_0 = 8.8447e-04
Validation auc = 0.664554
Epoch 80
Validation auc = 0.684507
Epoch 81
Validation auc = 0.682629
Epoch 82
Validation auc = 0.629577
Epoch 83
Validation auc = 0.691549
Epoch 84
Loss = 2.2132e+00, PNorm = 27.5378, GNorm = 57.8044, lr_0 = 8.7691e-04
Validation auc = 0.590141
Epoch 85
Validation auc = 0.683099
Epoch 86
Validation auc = 0.670892
Epoch 87
Validation auc = 0.672770
Epoch 88
Validation auc = 0.677465
Epoch 89
Loss = 2.4125e+00, PNorm = 27.5451, GNorm = 779.9909, lr_0 = 8.6941e-04
Validation auc = 0.650000
Epoch 90
Validation auc = 0.694366
Epoch 91
Validation auc = 0.639671
Epoch 92
Validation auc = 0.653991
Epoch 93
Validation auc = 0.669953
Epoch 94
Loss = 7.0901e-01, PNorm = 27.5531, GNorm = 41.3120, lr_0 = 8.6198e-04
Validation auc = 0.641315
Epoch 95
Validation auc = 0.643662
Epoch 96
Validation auc = 0.600939
Epoch 97
Validation auc = 0.684038
Epoch 98
Validation auc = 0.627230
Epoch 99
Loss = 1.8281e+00, PNorm = 27.5598, GNorm = 1284.6634, lr_0 = 8.5461e-04
Validation auc = 0.688498
Epoch 100
Validation auc = 0.707042
Epoch 101
Validation auc = 0.645070
Epoch 102
Validation auc = 0.722300
Epoch 103
Validation auc = 0.647418
Epoch 104
Loss = 5.7664e-01, PNorm = 27.5651, GNorm = 159.9860, lr_0 = 8.4730e-04
Validation auc = 0.678404
Epoch 105
Validation auc = 0.652113
Epoch 106
Validation auc = 0.637324
Epoch 107
Validation auc = 0.696479
Epoch 108
Validation auc = 0.590610
Epoch 109
Loss = 9.9127e-01, PNorm = 27.5709, GNorm = 63.4046, lr_0 = 8.4006e-04
Validation auc = 0.642488
Epoch 110
Validation auc = 0.675587
Epoch 111
Validation auc = 0.657981
Epoch 112
Validation auc = 0.637793
Epoch 113
Validation auc = 0.664319
Epoch 114
Loss = 5.6828e-01, PNorm = 27.5746, GNorm = 152.2606, lr_0 = 8.3288e-04
Validation auc = 0.607746
Epoch 115
Validation auc = 0.641080
Epoch 116
Validation auc = 0.637559
Epoch 117
Validation auc = 0.640141
Epoch 118
Validation auc = 0.624883
Epoch 119
Loss = 1.7269e+00, PNorm = 27.5797, GNorm = 1760.3833, lr_0 = 8.2576e-04
Validation auc = 0.634742
Epoch 120
Validation auc = 0.675822
Epoch 121
Validation auc = 0.663615
Epoch 122
Validation auc = 0.661033
Epoch 123
Validation auc = 0.674178
Epoch 124
Loss = 3.5742e+00, PNorm = 27.5886, GNorm = 1128.8841, lr_0 = 8.1870e-04
Validation auc = 0.714319
Epoch 125
Validation auc = 0.645540
Epoch 126
Validation auc = 0.710329
Epoch 127
Validation auc = 0.644836
Epoch 128
Validation auc = 0.691080
Epoch 129
Loss = 3.0748e+00, PNorm = 27.6000, GNorm = 656.0963, lr_0 = 8.1170e-04
Validation auc = 0.666197
Epoch 130
Validation auc = 0.635446
Epoch 131
Validation auc = 0.700000
Epoch 132
Validation auc = 0.636150
Epoch 133
Validation auc = 0.637559
Epoch 134
Loss = 8.4758e-01, PNorm = 27.6099, GNorm = 341.7005, lr_0 = 8.0476e-04
Validation auc = 0.712676
Epoch 135
Validation auc = 0.633803
Epoch 136
Validation auc = 0.694131
Epoch 137
Validation auc = 0.692723
Epoch 138
Validation auc = 0.588967
Epoch 139
Loss = 1.2747e+00, PNorm = 27.6188, GNorm = 147.4160, lr_0 = 7.9788e-04
Validation auc = 0.708216
Epoch 140
Validation auc = 0.668310
Epoch 141
Validation auc = 0.650704
Epoch 142
Validation auc = 0.701878
Epoch 143
Validation auc = 0.620188
Epoch 144
Loss = 1.9473e+00, PNorm = 27.6275, GNorm = 202.3599, lr_0 = 7.9106e-04
Validation auc = 0.688263
Epoch 145
Validation auc = 0.645305
Epoch 146
Validation auc = 0.681455
Epoch 147
Validation auc = 0.695540
Epoch 148
Validation auc = 0.644601
Epoch 149
Loss = 2.1730e+00, PNorm = 27.6352, GNorm = 142.1612, lr_0 = 7.8430e-04
Validation auc = 0.700000
Epoch 150
Validation auc = 0.663615
Epoch 151
Validation auc = 0.664319
Epoch 152
Validation auc = 0.689202
Epoch 153
Validation auc = 0.594366
Epoch 154
Loss = 1.4613e+00, PNorm = 27.6441, GNorm = 93.6780, lr_0 = 7.7759e-04
Validation auc = 0.700235
Epoch 155
Validation auc = 0.678404
Epoch 156
Validation auc = 0.653521
Epoch 157
Validation auc = 0.715962
Epoch 158
Validation auc = 0.688263
Epoch 159
Loss = 1.3966e+00, PNorm = 27.6517, GNorm = 475.9169, lr_0 = 7.7095e-04
Validation auc = 0.614789
Epoch 160
Validation auc = 0.615493
Epoch 161
Validation auc = 0.706103
Epoch 162
Validation auc = 0.654225
Epoch 163
Validation auc = 0.698592
Epoch 164
Loss = 2.5721e+00, PNorm = 27.6609, GNorm = 711.9958, lr_0 = 7.6436e-04
Validation auc = 0.715962
Epoch 165
Validation auc = 0.676291
Epoch 166
Validation auc = 0.690141
Epoch 167
Validation auc = 0.675117
Epoch 168
Validation auc = 0.606573
Epoch 169
Loss = 8.2184e-01, PNorm = 27.6699, GNorm = 70.6086, lr_0 = 7.5782e-04
Validation auc = 0.622066
Epoch 170
Validation auc = 0.655399
Epoch 171
Validation auc = 0.582394
Epoch 172
Validation auc = 0.695305
Epoch 173
Validation auc = 0.704930
Epoch 174
Loss = 2.5804e+00, PNorm = 27.6774, GNorm = 914.1751, lr_0 = 7.5134e-04
Validation auc = 0.641549
Epoch 175
Validation auc = 0.732160
Epoch 176
Validation auc = 0.726761
Epoch 177
Validation auc = 0.662676
Epoch 178
Validation auc = 0.690610
Epoch 179
Loss = 3.8334e-01, PNorm = 27.6841, GNorm = 59.9773, lr_0 = 7.4492e-04
Validation auc = 0.712911
Epoch 180
Validation auc = 0.706808
Epoch 181
Validation auc = 0.673944
Epoch 182
Validation auc = 0.692723
Epoch 183
Validation auc = 0.673944
Epoch 184
Loss = 2.3145e-01, PNorm = 27.6894, GNorm = 251.0197, lr_0 = 7.3855e-04
Validation auc = 0.673709
Epoch 185
Validation auc = 0.625822
Epoch 186
Validation auc = 0.721831
Epoch 187
Validation auc = 0.627934
Epoch 188
Validation auc = 0.756103
Epoch 189
Loss = 1.6555e+00, PNorm = 27.6936, GNorm = 462.0887, lr_0 = 7.3224e-04
Validation auc = 0.760563
Epoch 190
Validation auc = 0.666197
Epoch 191
Validation auc = 0.737089
Epoch 192
Validation auc = 0.710798
Epoch 193
Validation auc = 0.670892
Epoch 194
Loss = 9.5159e-01, PNorm = 27.7020, GNorm = 322.9040, lr_0 = 7.2598e-04
Validation auc = 0.643897
Epoch 195
Validation auc = 0.701878
Epoch 196
Validation auc = 0.717371
Epoch 197
Validation auc = 0.623944
Epoch 198
Validation auc = 0.699765
Epoch 199
Loss = 4.2256e-02, PNorm = 27.7104, GNorm = 69.9704, lr_0 = 7.1977e-04
Validation auc = 0.738732
Epoch 200
Validation auc = 0.674413
Epoch 201
Validation auc = 0.640845
Epoch 202
Validation auc = 0.721362
Epoch 203
Validation auc = 0.694836
Epoch 204
Loss = 1.4669e-01, PNorm = 27.7157, GNorm = 81.9310, lr_0 = 7.1362e-04
Validation auc = 0.610563
Epoch 205
Validation auc = 0.701643
Epoch 206
Validation auc = 0.621127
Epoch 207
Validation auc = 0.641080
Epoch 208
Validation auc = 0.711502
Epoch 209
Loss = 1.3118e+00, PNorm = 27.7202, GNorm = 246.8707, lr_0 = 7.0752e-04
Validation auc = 0.672300
Epoch 210
Validation auc = 0.611737
Epoch 211
Validation auc = 0.730516
Epoch 212
Validation auc = 0.741080
Epoch 213
Validation auc = 0.665258
Epoch 214
Loss = 1.1606e+00, PNorm = 27.7257, GNorm = 665.7414, lr_0 = 7.0147e-04
Validation auc = 0.704930
Epoch 215
Validation auc = 0.745775
Epoch 216
Validation auc = 0.723474
Epoch 217
Validation auc = 0.675352
Epoch 218
Validation auc = 0.669249
Epoch 219
Loss = 3.0719e-01, PNorm = 27.7300, GNorm = 185.3112, lr_0 = 6.9548e-04
Validation auc = 0.687559
Epoch 220
Validation auc = 0.680047
Epoch 221
Validation auc = 0.688028
Epoch 222
Validation auc = 0.728404
Epoch 223
Validation auc = 0.701174
Epoch 224
Loss = 7.7133e-02, PNorm = 27.7335, GNorm = 57.5088, lr_0 = 6.8953e-04
Validation auc = 0.659624
Epoch 225
Validation auc = 0.688967
Epoch 226
Validation auc = 0.698357
Epoch 227
Validation auc = 0.683099
Epoch 228
Validation auc = 0.643662
Epoch 229
Loss = 1.1725e-01, PNorm = 27.7368, GNorm = 62.0123, lr_0 = 6.8364e-04
Validation auc = 0.700235
Epoch 230
Validation auc = 0.727465
Epoch 231
Validation auc = 0.651643
Epoch 232
Validation auc = 0.754930
Epoch 233
Validation auc = 0.727465
Epoch 234
Loss = 7.5592e-02, PNorm = 27.7391, GNorm = 89.8612, lr_0 = 6.7779e-04
Validation auc = 0.659155
Epoch 235
Validation auc = 0.691784
Epoch 236
Validation auc = 0.723474
Epoch 237
Validation auc = 0.654695
Epoch 238
Validation auc = 0.646479
Epoch 239
Loss = 1.5222e-02, PNorm = 27.7414, GNorm = 28.6630, lr_0 = 6.7200e-04
Validation auc = 0.709624
Epoch 240
Validation auc = 0.636620
Epoch 241
Validation auc = 0.666432
Epoch 242
Validation auc = 0.728638
Epoch 243
Validation auc = 0.658451
Epoch 244
Loss = 1.1871e+00, PNorm = 27.7437, GNorm = 904.2515, lr_0 = 6.6625e-04
Validation auc = 0.705164
Epoch 245
Validation auc = 0.727700
Epoch 246
Validation auc = 0.645540
Epoch 247
Validation auc = 0.678169
Epoch 248
Validation auc = 0.657981
Epoch 249
Loss = 1.4717e-01, PNorm = 27.7491, GNorm = 101.3043, lr_0 = 6.6056e-04
Validation auc = 0.581455
Epoch 250
Validation auc = 0.703286
Epoch 251
Validation auc = 0.696244
Epoch 252
Validation auc = 0.662207
Epoch 253
Validation auc = 0.692019
Epoch 254
Loss = 1.4449e+00, PNorm = 27.7566, GNorm = 280.1430, lr_0 = 6.5491e-04
Validation auc = 0.730516
Epoch 255
Validation auc = 0.648826
Epoch 256
Validation auc = 0.664554
Epoch 257
Validation auc = 0.689906
Epoch 258
Validation auc = 0.613615
Epoch 259
Loss = 4.2774e-01, PNorm = 27.7654, GNorm = 557.3814, lr_0 = 6.4931e-04
Validation auc = 0.647653
Epoch 260
Validation auc = 0.663146
Epoch 261
Validation auc = 0.669484
Epoch 262
Validation auc = 0.657277
Epoch 263
Validation auc = 0.657512
Epoch 264
Loss = 1.3183e-01, PNorm = 27.7719, GNorm = 110.8337, lr_0 = 6.4376e-04
Validation auc = 0.610798
Epoch 265
Validation auc = 0.622535
Epoch 266
Validation auc = 0.656808
Epoch 267
Validation auc = 0.638028
Epoch 268
Validation auc = 0.682864
Epoch 269
Loss = 2.6078e-01, PNorm = 27.7759, GNorm = 161.7864, lr_0 = 6.3826e-04
Validation auc = 0.705869
Epoch 270
Validation auc = 0.666197
Epoch 271
Validation auc = 0.683803
Epoch 272
Validation auc = 0.705399
Epoch 273
Validation auc = 0.700235
Epoch 274
Loss = 1.0201e-02, PNorm = 27.7784, GNorm = 33.3488, lr_0 = 6.3280e-04
Validation auc = 0.670188
Epoch 275
Validation auc = 0.656808
Epoch 276
Validation auc = 0.671127
Epoch 277
Validation auc = 0.657042
Epoch 278
Validation auc = 0.673005
Epoch 279
Loss = 3.0034e-01, PNorm = 27.7801, GNorm = 159.4128, lr_0 = 6.2739e-04
Validation auc = 0.680047
Epoch 280
Validation auc = 0.656338
Epoch 281
Validation auc = 0.683803
Epoch 282
Validation auc = 0.680047
Epoch 283
Validation auc = 0.661502
Epoch 284
Loss = 1.4414e-01, PNorm = 27.7831, GNorm = 49.0446, lr_0 = 6.2203e-04
Validation auc = 0.683333
Epoch 285
Validation auc = 0.690376
Epoch 286
Validation auc = 0.682160
Epoch 287
Validation auc = 0.679812
Epoch 288
Validation auc = 0.683568
Epoch 289
Loss = 2.2337e-02, PNorm = 27.7849, GNorm = 66.3152, lr_0 = 6.1671e-04
Validation auc = 0.682629
Epoch 290
Validation auc = 0.676995
Epoch 291
Validation auc = 0.670423
Epoch 292
Validation auc = 0.666667
Epoch 293
Validation auc = 0.654460
Epoch 294
Loss = 1.7642e-02, PNorm = 27.7860, GNorm = 40.8924, lr_0 = 6.1144e-04
Validation auc = 0.670423
Epoch 295
Validation auc = 0.691784
Epoch 296
Validation auc = 0.691315
Epoch 297
Validation auc = 0.673239
Epoch 298
Validation auc = 0.654930
Epoch 299
Loss = 4.2725e-02, PNorm = 27.7881, GNorm = 2.5986, lr_0 = 6.0621e-04
Validation auc = 0.696479
Model 0 best validation auc = 0.760563 on epoch 189
Loading pretrained parameter "ffn.1.weight".
Loading pretrained parameter "ffn.1.bias".
Loading pretrained parameter "ffn.4.weight".
Loading pretrained parameter "ffn.4.bias".
Loading pretrained parameter "ffn.7.weight".
Loading pretrained parameter "ffn.7.bias".
Moving model to cuda
Model 0 test auc = 0.717640
Ensemble test auc = 0.717640
Fold 5
Splitting data with seed 5
Class sizes
sars_cov_two_cl_protease_active 0: 89.69%, 1: 10.31%
Total size = 485 | train size = 485 | val size = 157 | test size = 162
With class_balance, effective train size = 100
Building model 0
MoleculeModel(
  (sigmoid): Sigmoid()
  (encoder): MPN()
  (ffn): Sequential(
    (0): Dropout(p=0.0, inplace=False)
    (1): Linear(in_features=300, out_features=400, bias=True)
    (2): ReLU()
    (3): Dropout(p=0.0, inplace=False)
    (4): Linear(in_features=400, out_features=400, bias=True)
    (5): ReLU()
    (6): Dropout(p=0.0, inplace=False)
    (7): Linear(in_features=400, out_features=1, bias=True)
  )
)
Number of parameters = 281,201
Moving model to cuda
Epoch 0
Validation auc = 0.497653
Epoch 1
Validation auc = 0.544131
Epoch 2
Validation auc = 0.606573
Epoch 3
Validation auc = 0.602347
Epoch 4
Loss = 2.1284e+01, PNorm = 27.3580, GNorm = 2342.0550, lr_0 = 6.5000e-04
Validation auc = 0.624413
Epoch 5
Validation auc = 0.669484
Epoch 6
Validation auc = 0.512676
Epoch 7
Validation auc = 0.676291
Epoch 8
Validation auc = 0.698592
Epoch 9
Loss = 1.6517e+01, PNorm = 27.3710, GNorm = 1428.1182, lr_0 = 9.9743e-04
Validation auc = 0.560563
Epoch 10
Validation auc = 0.623474
Epoch 11
Validation auc = 0.608451
Epoch 12
Validation auc = 0.637559
Epoch 13
Validation auc = 0.632629
Epoch 14
Loss = 5.3333e+00, PNorm = 27.3896, GNorm = 502.9799, lr_0 = 9.8890e-04
Validation auc = 0.596009
Epoch 15
Validation auc = 0.617606
Epoch 16
Validation auc = 0.575352
Epoch 17
Validation auc = 0.604695
Epoch 18
Validation auc = 0.642958
Epoch 19
Loss = 7.8908e+00, PNorm = 27.4057, GNorm = 1044.7410, lr_0 = 9.8045e-04
Validation auc = 0.599531
Epoch 20
Validation auc = 0.606338
Epoch 21
Validation auc = 0.614085
Epoch 22
Validation auc = 0.674648
Epoch 23
Validation auc = 0.628638
Epoch 24
Loss = 1.0995e+01, PNorm = 27.4196, GNorm = 3101.4964, lr_0 = 9.7207e-04
Validation auc = 0.632394
Epoch 25
Validation auc = 0.603991
Epoch 26
Validation auc = 0.671127
Epoch 27
Validation auc = 0.708216
Epoch 28
Validation auc = 0.680751
Epoch 29
Loss = 3.7201e+00, PNorm = 27.4354, GNorm = 528.0454, lr_0 = 9.6376e-04
Validation auc = 0.636385
Epoch 30
Validation auc = 0.672300
Epoch 31
Validation auc = 0.659155
Epoch 32
Validation auc = 0.613850
Epoch 33
Validation auc = 0.613850
Epoch 34
Loss = 2.1567e+00, PNorm = 27.4500, GNorm = 862.4892, lr_0 = 9.5552e-04
Validation auc = 0.631925
Epoch 35
Validation auc = 0.542488
Epoch 36
Validation auc = 0.649296
Epoch 37
Validation auc = 0.591784
Epoch 38
Validation auc = 0.705634
Epoch 39
Loss = 9.3713e+00, PNorm = 27.4603, GNorm = 256.1409, lr_0 = 9.4735e-04
Validation auc = 0.619953
Epoch 40
Validation auc = 0.678404
Epoch 41
Validation auc = 0.669249
Epoch 42
Validation auc = 0.686385
Epoch 43
Validation auc = 0.653521
Epoch 44
Loss = 2.2353e+00, PNorm = 27.4711, GNorm = 182.5104, lr_0 = 9.3925e-04
Validation auc = 0.622066
Epoch 45
Validation auc = 0.631925
Epoch 46
Validation auc = 0.621596
Epoch 47
Validation auc = 0.681221
Epoch 48
Validation auc = 0.624883
Epoch 49
Loss = 2.2705e+00, PNorm = 27.4795, GNorm = 1281.7487, lr_0 = 9.3122e-04
Validation auc = 0.638967
Epoch 50
Validation auc = 0.663850
Epoch 51
Validation auc = 0.651174
Epoch 52
Validation auc = 0.652582
Epoch 53
Validation auc = 0.707042
Epoch 54
Loss = 5.4645e+00, PNorm = 27.4895, GNorm = 1201.7726, lr_0 = 9.2326e-04
Validation auc = 0.627465
Epoch 55
Validation auc = 0.676995
Epoch 56
Validation auc = 0.656338
Epoch 57
Validation auc = 0.701408
Epoch 58
Validation auc = 0.649765
Epoch 59
Loss = 8.2301e-01, PNorm = 27.4996, GNorm = 82.4576, lr_0 = 9.1537e-04
Validation auc = 0.682629
Epoch 60
Validation auc = 0.644601
Epoch 61
Validation auc = 0.682394
Epoch 62
Validation auc = 0.655634
Epoch 63
Validation auc = 0.704225
Epoch 64
Loss = 1.7810e+00, PNorm = 27.5078, GNorm = 106.4823, lr_0 = 9.0754e-04
Validation auc = 0.629812
Epoch 65
Validation auc = 0.655869
Epoch 66
Validation auc = 0.635211
Epoch 67
Validation auc = 0.727230
Epoch 68
Validation auc = 0.693427
Epoch 69
Loss = 5.9552e+00, PNorm = 27.5179, GNorm = 2101.5209, lr_0 = 8.9978e-04
Validation auc = 0.719249
Epoch 70
Validation auc = 0.711502
Epoch 71
Validation auc = 0.652582
Epoch 72
Validation auc = 0.677934
Epoch 73
Validation auc = 0.652113
Epoch 74
Loss = 3.8218e+00, PNorm = 27.5285, GNorm = 194.3209, lr_0 = 8.9209e-04
Validation auc = 0.649765
Epoch 75
Validation auc = 0.627230
Epoch 76
Validation auc = 0.678873
Epoch 77
Validation auc = 0.667606
Epoch 78
Validation auc = 0.717371
Epoch 79
Loss = 2.2628e+00, PNorm = 27.5410, GNorm = 979.8841, lr_0 = 8.8447e-04
Validation auc = 0.709624
Epoch 80
Validation auc = 0.665023
Epoch 81
Validation auc = 0.692254
Epoch 82
Validation auc = 0.632864
Epoch 83
Validation auc = 0.652113
Epoch 84
Loss = 4.5579e+00, PNorm = 27.5532, GNorm = 715.2426, lr_0 = 8.7691e-04
Validation auc = 0.586385
Epoch 85
Validation auc = 0.658451
Epoch 86
Validation auc = 0.702817
Epoch 87
Validation auc = 0.715023
Epoch 88
Validation auc = 0.674178
Epoch 89
Loss = 2.3982e+00, PNorm = 27.5691, GNorm = 390.3380, lr_0 = 8.6941e-04
Validation auc = 0.735681
Epoch 90
Validation auc = 0.723239
Epoch 91
Validation auc = 0.699531
Epoch 92
Validation auc = 0.722535
Epoch 93
Validation auc = 0.711972
Epoch 94
Loss = 1.8285e+00, PNorm = 27.5851, GNorm = 260.2669, lr_0 = 8.6198e-04
Validation auc = 0.675587
Epoch 95
Validation auc = 0.645540
Epoch 96
Validation auc = 0.659624
Epoch 97
Validation auc = 0.608216
Epoch 98
Validation auc = 0.677465
Epoch 99
Loss = 1.0648e+00, PNorm = 27.5976, GNorm = 112.9723, lr_0 = 8.5461e-04
Validation auc = 0.675822
Epoch 100
Validation auc = 0.696244
Epoch 101
Validation auc = 0.701878
Epoch 102
Validation auc = 0.705634
Epoch 103
Validation auc = 0.723474
Epoch 104
Loss = 1.0447e+00, PNorm = 27.6074, GNorm = 107.3361, lr_0 = 8.4730e-04
Validation auc = 0.650235
Epoch 105
Validation auc = 0.715258
Epoch 106
Validation auc = 0.622066
Epoch 107
Validation auc = 0.703756
Epoch 108
Validation auc = 0.617840
Epoch 109
Loss = 3.0430e+00, PNorm = 27.6158, GNorm = 1134.5554, lr_0 = 8.4006e-04
Validation auc = 0.693427
Epoch 110
Validation auc = 0.628638
Epoch 111
Validation auc = 0.556338
Epoch 112
Validation auc = 0.640376
Epoch 113
Validation auc = 0.716432
Epoch 114
Loss = 2.1982e+00, PNorm = 27.6301, GNorm = 138.2366, lr_0 = 8.3288e-04
Validation auc = 0.730986
Epoch 115
Validation auc = 0.720188
Epoch 116
Validation auc = 0.699061
Epoch 117
Validation auc = 0.679108
Epoch 118
Validation auc = 0.671362
Epoch 119
Loss = 9.8079e-01, PNorm = 27.6414, GNorm = 252.9775, lr_0 = 8.2576e-04
Validation auc = 0.678873
Epoch 120
Validation auc = 0.638498
Epoch 121
Validation auc = 0.638028
Epoch 122
Validation auc = 0.656103
Epoch 123
Validation auc = 0.647183
Epoch 124
Loss = 4.1287e-01, PNorm = 27.6484, GNorm = 148.4268, lr_0 = 8.1870e-04
Validation auc = 0.644836
Epoch 125
Validation auc = 0.651408
Epoch 126
Validation auc = 0.651643
Epoch 127
Validation auc = 0.691315
Epoch 128
Validation auc = 0.718779
Epoch 129
Loss = 3.4600e+00, PNorm = 27.6552, GNorm = 1932.5889, lr_0 = 8.1170e-04
Validation auc = 0.726526
Epoch 130
Validation auc = 0.722770
Epoch 131
Validation auc = 0.694131
Epoch 132
Validation auc = 0.671362
Epoch 133
Validation auc = 0.647887
Epoch 134
Loss = 4.0816e+00, PNorm = 27.6654, GNorm = 334.7561, lr_0 = 8.0476e-04
Validation auc = 0.696479
Epoch 135
Validation auc = 0.674178
Epoch 136
Validation auc = 0.716197
Epoch 137
Validation auc = 0.657277
Epoch 138
Validation auc = 0.685915
Epoch 139
Loss = 2.5299e+00, PNorm = 27.6790, GNorm = 1137.8228, lr_0 = 7.9788e-04
Validation auc = 0.714085
Epoch 140
Validation auc = 0.720423
Epoch 141
Validation auc = 0.659390
Epoch 142
Validation auc = 0.722066
Epoch 143
Validation auc = 0.731690
Epoch 144
Loss = 2.3913e-01, PNorm = 27.6924, GNorm = 204.2208, lr_0 = 7.9106e-04
Validation auc = 0.644131
Epoch 145
Validation auc = 0.686620
Epoch 146
Validation auc = 0.702817
Epoch 147
Validation auc = 0.633803
Epoch 148
Validation auc = 0.712207
Epoch 149
Loss = 1.4166e+00, PNorm = 27.7019, GNorm = 224.0397, lr_0 = 7.8430e-04
Validation auc = 0.720188
Epoch 150
Validation auc = 0.666901
Epoch 151
Validation auc = 0.732394
Epoch 152
Validation auc = 0.709390
Epoch 153
Validation auc = 0.648826
Epoch 154
Loss = 3.6469e-01, PNorm = 27.7078, GNorm = 34.7292, lr_0 = 7.7759e-04
Validation auc = 0.708451
Epoch 155
Validation auc = 0.703286
Epoch 156
Validation auc = 0.653052
Epoch 157
Validation auc = 0.732160
Epoch 158
Validation auc = 0.656573
Epoch 159
Loss = 1.0491e+00, PNorm = 27.7125, GNorm = 460.8052, lr_0 = 7.7095e-04
Validation auc = 0.655399
Epoch 160
Validation auc = 0.677934
Epoch 161
Validation auc = 0.642019
Epoch 162
Validation auc = 0.586385
Epoch 163
Validation auc = 0.659155
Epoch 164
Loss = 9.7664e-01, PNorm = 27.7166, GNorm = 613.7457, lr_0 = 7.6436e-04
Validation auc = 0.625117
Epoch 165
Validation auc = 0.632394
Epoch 166
Validation auc = 0.714554
Epoch 167
Validation auc = 0.614554
Epoch 168
Validation auc = 0.720657
Epoch 169
Loss = 3.1583e+00, PNorm = 27.7207, GNorm = 598.2519, lr_0 = 7.5782e-04
Validation auc = 0.677465
Epoch 170
Validation auc = 0.724883
Epoch 171
Validation auc = 0.703286
Epoch 172
Validation auc = 0.636620
Epoch 173
Validation auc = 0.709624
Epoch 174
Loss = 1.8935e+00, PNorm = 27.7288, GNorm = 627.7242, lr_0 = 7.5134e-04
Validation auc = 0.702347
Epoch 175
Validation auc = 0.658685
Epoch 176
Validation auc = 0.687089
Epoch 177
Validation auc = 0.708216
Epoch 178
Validation auc = 0.684507
Epoch 179
Loss = 8.6157e-01, PNorm = 27.7355, GNorm = 397.6835, lr_0 = 7.4492e-04
Validation auc = 0.678873
Epoch 180
Validation auc = 0.702347
Epoch 181
Validation auc = 0.673709
Epoch 182
Validation auc = 0.667606
Epoch 183
Validation auc = 0.695070
Epoch 184
Loss = 2.1108e+00, PNorm = 27.7402, GNorm = 85.9812, lr_0 = 7.3855e-04
Validation auc = 0.618310
Epoch 185
Validation auc = 0.732394
Epoch 186
Validation auc = 0.748357
Epoch 187
Validation auc = 0.681221
Epoch 188
Validation auc = 0.740845
Epoch 189
Loss = 6.3556e-01, PNorm = 27.7440, GNorm = 95.1668, lr_0 = 7.3224e-04
Validation auc = 0.720188
Epoch 190
Validation auc = 0.667136
Epoch 191
Validation auc = 0.646009
Epoch 192
Validation auc = 0.621127
Epoch 193
Validation auc = 0.704930
Epoch 194
Loss = 1.3103e+00, PNorm = 27.7482, GNorm = 483.1255, lr_0 = 7.2598e-04
Validation auc = 0.700939
Epoch 195
Validation auc = 0.685681
Epoch 196
Validation auc = 0.710329
Epoch 197
Validation auc = 0.622770
Epoch 198
Validation auc = 0.613615
Epoch 199
Loss = 4.2388e-01, PNorm = 27.7528, GNorm = 89.5101, lr_0 = 7.1977e-04
Validation auc = 0.645775
Epoch 200
Validation auc = 0.642019
Epoch 201
Validation auc = 0.605634
Epoch 202
Validation auc = 0.648122
Epoch 203
Validation auc = 0.681690
Epoch 204
Loss = 4.8730e-01, PNorm = 27.7558, GNorm = 169.7563, lr_0 = 7.1362e-04
Validation auc = 0.626526
Epoch 205
Validation auc = 0.669014
Epoch 206
Validation auc = 0.681221
Epoch 207
Validation auc = 0.616197
Epoch 208
Validation auc = 0.709624
Epoch 209
Loss = 2.0880e+00, PNorm = 27.7601, GNorm = 857.3754, lr_0 = 7.0752e-04
Validation auc = 0.712207
Epoch 210
Validation auc = 0.670423
Epoch 211
Validation auc = 0.749061
Epoch 212
Validation auc = 0.738498
Epoch 213
Validation auc = 0.688732
Epoch 214
Loss = 8.3408e-01, PNorm = 27.7673, GNorm = 450.3165, lr_0 = 7.0147e-04
Validation auc = 0.694131
Epoch 215
Validation auc = 0.723944
Epoch 216
Validation auc = 0.633803
Epoch 217
Validation auc = 0.699296
Epoch 218
Validation auc = 0.693662
Epoch 219
Loss = 1.4220e+00, PNorm = 27.7731, GNorm = 1246.1153, lr_0 = 6.9548e-04
Validation auc = 0.717606
Epoch 220
Validation auc = 0.730047
Epoch 221
Validation auc = 0.620188
Epoch 222
Validation auc = 0.715493
Epoch 223
Validation auc = 0.723944
Epoch 224
Loss = 1.0772e+00, PNorm = 27.7808, GNorm = 74.2748, lr_0 = 6.8953e-04
Validation auc = 0.639437
Epoch 225
Validation auc = 0.715962
Epoch 226
Validation auc = 0.683099
Epoch 227
Validation auc = 0.633803
Epoch 228
Validation auc = 0.737559
Epoch 229
Loss = 3.3573e+00, PNorm = 27.7930, GNorm = 920.5330, lr_0 = 6.8364e-04
Validation auc = 0.671831
Epoch 230
Validation auc = 0.685446
Epoch 231
Validation auc = 0.661033
Epoch 232
Validation auc = 0.680282
Epoch 233
Validation auc = 0.684038
Epoch 234
Loss = 4.8104e+00, PNorm = 27.8096, GNorm = 1286.1693, lr_0 = 6.7779e-04
Validation auc = 0.623474
Epoch 235
Validation auc = 0.694601
Epoch 236
Validation auc = 0.707512
Epoch 237
Validation auc = 0.647418
Epoch 238
Validation auc = 0.630282
Epoch 239
Loss = 1.4372e+00, PNorm = 27.8224, GNorm = 238.5103, lr_0 = 6.7200e-04
Validation auc = 0.702347
Epoch 240
Validation auc = 0.643427
Epoch 241
Validation auc = 0.596009
Epoch 242
Validation auc = 0.660329
Epoch 243
Validation auc = 0.649061
Epoch 244
Loss = 6.8517e-01, PNorm = 27.8316, GNorm = 251.4066, lr_0 = 6.6625e-04
Validation auc = 0.618310
Epoch 245
Validation auc = 0.692254
Epoch 246
Validation auc = 0.703756
Epoch 247
Validation auc = 0.691315
Epoch 248
Validation auc = 0.619718
Epoch 249
Loss = 4.6596e-01, PNorm = 27.8375, GNorm = 511.8396, lr_0 = 6.6056e-04
Validation auc = 0.700939
Epoch 250
Validation auc = 0.729343
Epoch 251
Validation auc = 0.685681
Epoch 252
Validation auc = 0.677700
Epoch 253
Validation auc = 0.727230
Epoch 254
Loss = 4.3884e-01, PNorm = 27.8422, GNorm = 275.9490, lr_0 = 6.5491e-04
Validation auc = 0.729577
Epoch 255
Validation auc = 0.705869
Epoch 256
Validation auc = 0.659624
Epoch 257
Validation auc = 0.718545
Epoch 258
Validation auc = 0.686620
Epoch 259
Loss = 4.7641e-01, PNorm = 27.8462, GNorm = 370.5341, lr_0 = 6.4931e-04
Validation auc = 0.630047
Epoch 260
Validation auc = 0.709390
Epoch 261
Validation auc = 0.714085
Epoch 262
Validation auc = 0.646244
Epoch 263
Validation auc = 0.712441
Epoch 264
Loss = 7.8178e-01, PNorm = 27.8505, GNorm = 275.7233, lr_0 = 6.4376e-04
Validation auc = 0.707042
Epoch 265
Validation auc = 0.619249
Epoch 266
Validation auc = 0.603052
Epoch 267
Validation auc = 0.664319
Epoch 268
Validation auc = 0.670423
Epoch 269
Loss = 4.1578e-01, PNorm = 27.8555, GNorm = 125.2692, lr_0 = 6.3826e-04
Validation auc = 0.639437
Epoch 270
Validation auc = 0.624883
Epoch 271
Validation auc = 0.686150
Epoch 272
Validation auc = 0.731221
Epoch 273
Validation auc = 0.728638
Epoch 274
Loss = 1.9125e-01, PNorm = 27.8583, GNorm = 124.1531, lr_0 = 6.3280e-04
Validation auc = 0.694836
Epoch 275
Validation auc = 0.691549
Epoch 276
Validation auc = 0.705399
Epoch 277
Validation auc = 0.655634
Epoch 278
Validation auc = 0.626056
Epoch 279
Loss = 4.9876e-02, PNorm = 27.8608, GNorm = 11.2704, lr_0 = 6.2739e-04
Validation auc = 0.628404
Epoch 280
Validation auc = 0.606808
Epoch 281
Validation auc = 0.631925
Epoch 282
Validation auc = 0.634272
Epoch 283
Validation auc = 0.615258
Epoch 284
Loss = 7.5473e-02, PNorm = 27.8625, GNorm = 121.5877, lr_0 = 6.2203e-04
Validation auc = 0.635681
Epoch 285
Validation auc = 0.667371
Epoch 286
Validation auc = 0.674413
Epoch 287
Validation auc = 0.640376
Epoch 288
Validation auc = 0.648826
Epoch 289
Loss = 2.9153e-02, PNorm = 27.8643, GNorm = 3.3577, lr_0 = 6.1671e-04
Validation auc = 0.684272
Epoch 290
Validation auc = 0.689437
Epoch 291
Validation auc = 0.653521
Epoch 292
Validation auc = 0.713615
Epoch 293
Validation auc = 0.711033
Epoch 294
Loss = 1.9425e+00, PNorm = 27.8663, GNorm = 164.3574, lr_0 = 6.1144e-04
Validation auc = 0.684038
Epoch 295
Validation auc = 0.672066
Epoch 296
Validation auc = 0.730047
Epoch 297
Validation auc = 0.705399
Epoch 298
Validation auc = 0.644131
Epoch 299
Loss = 5.3709e-01, PNorm = 27.8700, GNorm = 468.3412, lr_0 = 6.0621e-04
Validation auc = 0.658451
Model 0 best validation auc = 0.749061 on epoch 211
Loading pretrained parameter "ffn.1.weight".
Loading pretrained parameter "ffn.1.bias".
Loading pretrained parameter "ffn.4.weight".
Loading pretrained parameter "ffn.4.bias".
Loading pretrained parameter "ffn.7.weight".
Loading pretrained parameter "ffn.7.bias".
Moving model to cuda
Model 0 test auc = 0.636063
Ensemble test auc = 0.636063
Fold 6
Splitting data with seed 6
Class sizes
sars_cov_two_cl_protease_active 0: 89.69%, 1: 10.31%
Total size = 485 | train size = 485 | val size = 157 | test size = 162
With class_balance, effective train size = 100
Building model 0
MoleculeModel(
  (sigmoid): Sigmoid()
  (encoder): MPN()
  (ffn): Sequential(
    (0): Dropout(p=0.0, inplace=False)
    (1): Linear(in_features=300, out_features=400, bias=True)
    (2): ReLU()
    (3): Dropout(p=0.0, inplace=False)
    (4): Linear(in_features=400, out_features=400, bias=True)
    (5): ReLU()
    (6): Dropout(p=0.0, inplace=False)
    (7): Linear(in_features=400, out_features=1, bias=True)
  )
)
Number of parameters = 281,201
Moving model to cuda
Epoch 0
Validation auc = 0.488028
Epoch 1
Validation auc = 0.499765
Epoch 2
Validation auc = 0.494366
Epoch 3
Validation auc = 0.497183
Epoch 4
Loss = 4.6752e+01, PNorm = 27.3586, GNorm = 1876.3860, lr_0 = 6.5000e-04
Validation auc = 0.572535
Epoch 5
Validation auc = 0.528169
Epoch 6
Validation auc = 0.668545
Epoch 7
Validation auc = 0.649765
Epoch 8
Validation auc = 0.579343
Epoch 9
Loss = 3.6413e+01, PNorm = 27.3733, GNorm = 2019.3191, lr_0 = 9.9743e-04
Validation auc = 0.545540
Epoch 10
Validation auc = 0.708920
Epoch 11
Validation auc = 0.668545
Epoch 12
Validation auc = 0.674648
Epoch 13
Validation auc = 0.663380
Epoch 14
Loss = 1.0182e+01, PNorm = 27.3932, GNorm = 310.1738, lr_0 = 9.8890e-04
Validation auc = 0.683568
Epoch 15
Validation auc = 0.676995
Epoch 16
Validation auc = 0.619249
Epoch 17
Validation auc = 0.655164
Epoch 18
Validation auc = 0.609155
Epoch 19
Loss = 4.6064e+00, PNorm = 27.4107, GNorm = 591.8582, lr_0 = 9.8045e-04
Validation auc = 0.591080
Epoch 20
Validation auc = 0.592019
Epoch 21
Validation auc = 0.596714
Epoch 22
Validation auc = 0.572770
Epoch 23
Validation auc = 0.572770
Epoch 24
Loss = 5.5726e+00, PNorm = 27.4250, GNorm = 1167.8740, lr_0 = 9.7207e-04
Validation auc = 0.597418
Epoch 25
Validation auc = 0.613380
Epoch 26
Validation auc = 0.625352
Epoch 27
Validation auc = 0.649531
Epoch 28
Validation auc = 0.603756
Epoch 29
Loss = 5.5260e+00, PNorm = 27.4357, GNorm = 651.0355, lr_0 = 9.6376e-04
Validation auc = 0.649531
Epoch 30
Validation auc = 0.649765
Epoch 31
Validation auc = 0.647418
Epoch 32
Validation auc = 0.626995
Epoch 33
Validation auc = 0.640376
Epoch 34
Loss = 5.3058e+00, PNorm = 27.4439, GNorm = 1125.7079, lr_0 = 9.5552e-04
Validation auc = 0.570892
Epoch 35
Validation auc = 0.604460
Epoch 36
Validation auc = 0.629108
Epoch 37
Validation auc = 0.642019
Epoch 38
Validation auc = 0.642488
Epoch 39
Loss = 3.7094e+00, PNorm = 27.4526, GNorm = 515.3417, lr_0 = 9.4735e-04
Validation auc = 0.648122
Epoch 40
Validation auc = 0.654460
Epoch 41
Validation auc = 0.669014
Epoch 42
Validation auc = 0.637089
Epoch 43
Validation auc = 0.622300
Epoch 44
Loss = 6.2732e+00, PNorm = 27.4615, GNorm = 1174.5836, lr_0 = 9.3925e-04
Validation auc = 0.635915
Epoch 45
Validation auc = 0.639671
Epoch 46
Validation auc = 0.632394
Epoch 47
Validation auc = 0.652113
Epoch 48
Validation auc = 0.667606
Epoch 49
Loss = 2.1284e+00, PNorm = 27.4725, GNorm = 957.3886, lr_0 = 9.3122e-04
Validation auc = 0.664789
Epoch 50
Validation auc = 0.656808
Epoch 51
Validation auc = 0.641784
Epoch 52
Validation auc = 0.649296
Epoch 53
Validation auc = 0.638498
Epoch 54
Loss = 1.4214e+00, PNorm = 27.4822, GNorm = 331.0393, lr_0 = 9.2326e-04
Validation auc = 0.572770
Epoch 55
Validation auc = 0.665258
Epoch 56
Validation auc = 0.630047
Epoch 57
Validation auc = 0.686854
Epoch 58
Validation auc = 0.646479
Epoch 59
Loss = 7.3616e+00, PNorm = 27.4918, GNorm = 1215.6085, lr_0 = 9.1537e-04
Validation auc = 0.645305
Epoch 60
Validation auc = 0.672300
Epoch 61
Validation auc = 0.674178
Epoch 62
Validation auc = 0.668545
Epoch 63
Validation auc = 0.655399
Epoch 64
Loss = 2.8745e+00, PNorm = 27.5035, GNorm = 1092.6051, lr_0 = 9.0754e-04
Validation auc = 0.653521
Epoch 65
Validation auc = 0.673709
Epoch 66
Validation auc = 0.714319
Epoch 67
Validation auc = 0.661502
Epoch 68
Validation auc = 0.674413
Epoch 69
Loss = 3.7392e+00, PNorm = 27.5157, GNorm = 202.7561, lr_0 = 8.9978e-04
Validation auc = 0.642254
Epoch 70
Validation auc = 0.631925
Epoch 71
Validation auc = 0.669484
Epoch 72
Validation auc = 0.630516
Epoch 73
Validation auc = 0.654460
Epoch 74
Loss = 6.1450e+00, PNorm = 27.5277, GNorm = 415.2000, lr_0 = 8.9209e-04
Validation auc = 0.646479
Epoch 75
Validation auc = 0.650939
Epoch 76
Validation auc = 0.644601
Epoch 77
Validation auc = 0.637559
Epoch 78
Validation auc = 0.673709
Epoch 79
Loss = 3.1897e+00, PNorm = 27.5397, GNorm = 797.9114, lr_0 = 8.8447e-04
Validation auc = 0.715023
Epoch 80
Validation auc = 0.676056
Epoch 81
Validation auc = 0.677934
Epoch 82
Validation auc = 0.641784
Epoch 83
Validation auc = 0.644131
Epoch 84
Loss = 2.2691e+00, PNorm = 27.5499, GNorm = 884.3757, lr_0 = 8.7691e-04
Validation auc = 0.697887
Epoch 85
Validation auc = 0.592254
Epoch 86
Validation auc = 0.718075
Epoch 87
Validation auc = 0.696714
Epoch 88
Validation auc = 0.716432
Epoch 89
Loss = 1.1778e+00, PNorm = 27.5604, GNorm = 98.7138, lr_0 = 8.6941e-04
Validation auc = 0.700469
Epoch 90
Validation auc = 0.688732
Epoch 91
Validation auc = 0.646009
Epoch 92
Validation auc = 0.700939
Epoch 93
Validation auc = 0.661972
Epoch 94
Loss = 8.1251e-01, PNorm = 27.5686, GNorm = 213.0983, lr_0 = 8.6198e-04
Validation auc = 0.703286
Epoch 95
Validation auc = 0.707981
Epoch 96
Validation auc = 0.708451
Epoch 97
Validation auc = 0.709859
Epoch 98
Validation auc = 0.697183
Epoch 99
Loss = 5.5698e-01, PNorm = 27.5743, GNorm = 195.7351, lr_0 = 8.5461e-04
Validation auc = 0.655399
Epoch 100
Validation auc = 0.737559
Epoch 101
Validation auc = 0.627230
Epoch 102
Validation auc = 0.627230
Epoch 103
Validation auc = 0.702817
Epoch 104
Loss = 5.7502e+00, PNorm = 27.5807, GNorm = 1687.9838, lr_0 = 8.4730e-04
Validation auc = 0.706573
Epoch 105
Validation auc = 0.694366
Epoch 106
Validation auc = 0.691080
Epoch 107
Validation auc = 0.717371
Epoch 108
Validation auc = 0.668310
Epoch 109
Loss = 5.2815e+00, PNorm = 27.5913, GNorm = 1047.2361, lr_0 = 8.4006e-04
Validation auc = 0.624883
Epoch 110
Validation auc = 0.716432
Epoch 111
Validation auc = 0.607042
Epoch 112
Validation auc = 0.638028
Epoch 113
Validation auc = 0.710329
Epoch 114
Loss = 3.3063e+00, PNorm = 27.6065, GNorm = 740.8547, lr_0 = 8.3288e-04
Validation auc = 0.641549
Epoch 115
Validation auc = 0.721362
Epoch 116
Validation auc = 0.688732
Epoch 117
Validation auc = 0.705634
Epoch 118
Validation auc = 0.722066
Epoch 119
Loss = 2.6419e+00, PNorm = 27.6220, GNorm = 858.5391, lr_0 = 8.2576e-04
Validation auc = 0.657746
Epoch 120
Validation auc = 0.706573
Epoch 121
Validation auc = 0.722066
Epoch 122
Validation auc = 0.631690
Epoch 123
Validation auc = 0.714085
Epoch 124
Loss = 2.6513e+00, PNorm = 27.6351, GNorm = 782.6493, lr_0 = 8.1870e-04
Validation auc = 0.693662
Epoch 125
Validation auc = 0.645305
Epoch 126
Validation auc = 0.700939
Epoch 127
Validation auc = 0.679812
Epoch 128
Validation auc = 0.635211
Epoch 129
Loss = 6.2024e+00, PNorm = 27.6483, GNorm = 1290.7500, lr_0 = 8.1170e-04
Validation auc = 0.697183
Epoch 130
Validation auc = 0.652582
Epoch 131
Validation auc = 0.698592
Epoch 132
Validation auc = 0.659390
Epoch 133
Validation auc = 0.702347
Epoch 134
Loss = 2.0079e+00, PNorm = 27.6645, GNorm = 376.8588, lr_0 = 8.0476e-04
Validation auc = 0.699061
Epoch 135
Validation auc = 0.702817
Epoch 136
Validation auc = 0.652582
Epoch 137
Validation auc = 0.702347
Epoch 138
Validation auc = 0.666197
Epoch 139
Loss = 1.9193e+00, PNorm = 27.6791, GNorm = 35.6848, lr_0 = 7.9788e-04
Validation auc = 0.641315
Epoch 140
Validation auc = 0.707512
Epoch 141
Validation auc = 0.667840
Epoch 142
Validation auc = 0.659155
Epoch 143
Validation auc = 0.671362
Epoch 144
Loss = 2.3808e+00, PNorm = 27.6930, GNorm = 478.5444, lr_0 = 7.9106e-04
Validation auc = 0.692254
Epoch 145
Validation auc = 0.698826
Epoch 146
Validation auc = 0.646009
Epoch 147
Validation auc = 0.686385
Epoch 148
Validation auc = 0.685915
Epoch 149
Loss = 2.9317e+00, PNorm = 27.7045, GNorm = 505.1348, lr_0 = 7.8430e-04
Validation auc = 0.676761
Epoch 150
Validation auc = 0.658216
Epoch 151
Validation auc = 0.704695
Epoch 152
Validation auc = 0.701408
Epoch 153
Validation auc = 0.661502
Epoch 154
Loss = 2.4468e+00, PNorm = 27.7159, GNorm = 983.8433, lr_0 = 7.7759e-04
Validation auc = 0.722066
Epoch 155
Validation auc = 0.705399
Epoch 156
Validation auc = 0.736620
Epoch 157
Validation auc = 0.670657
Epoch 158
Validation auc = 0.712676
Epoch 159
Loss = 4.5408e-01, PNorm = 27.7263, GNorm = 224.9292, lr_0 = 7.7095e-04
Validation auc = 0.714085
Epoch 160
Validation auc = 0.718779
Epoch 161
Validation auc = 0.641784
Epoch 162
Validation auc = 0.732394
Epoch 163
Validation auc = 0.719718
Epoch 164
Loss = 3.5692e-01, PNorm = 27.7340, GNorm = 202.6220, lr_0 = 7.6436e-04
Validation auc = 0.714554
Epoch 165
Validation auc = 0.663850
Epoch 166
Validation auc = 0.707981
Epoch 167
Validation auc = 0.719718
Epoch 168
Validation auc = 0.675822
Epoch 169
Loss = 5.7326e-01, PNorm = 27.7398, GNorm = 426.9518, lr_0 = 7.5782e-04
Validation auc = 0.676056
Epoch 170
Validation auc = 0.715023
Epoch 171
Validation auc = 0.707981
Epoch 172
Validation auc = 0.663615
Epoch 173
Validation auc = 0.680516
Epoch 174
Loss = 6.3925e-01, PNorm = 27.7442, GNorm = 420.2259, lr_0 = 7.5134e-04
Validation auc = 0.697183
Epoch 175
Validation auc = 0.677465
Epoch 176
Validation auc = 0.723005
Epoch 177
Validation auc = 0.715258
Epoch 178
Validation auc = 0.684977
Epoch 179
Loss = 8.8540e-02, PNorm = 27.7464, GNorm = 56.7253, lr_0 = 7.4492e-04
Validation auc = 0.702113
Epoch 180
Validation auc = 0.680751
Epoch 181
Validation auc = 0.718310
Epoch 182
Validation auc = 0.736385
Epoch 183
Validation auc = 0.716901
Epoch 184
Loss = 1.0041e-01, PNorm = 27.7482, GNorm = 146.0661, lr_0 = 7.3855e-04
Validation auc = 0.684507
Epoch 185
Validation auc = 0.705164
Epoch 186
Validation auc = 0.739906
Epoch 187
Validation auc = 0.736620
Epoch 188
Validation auc = 0.692488
Epoch 189
Loss = 3.2991e-01, PNorm = 27.7502, GNorm = 540.0493, lr_0 = 7.3224e-04
Validation auc = 0.696714
Epoch 190
Validation auc = 0.737793
Epoch 191
Validation auc = 0.736385
Epoch 192
Validation auc = 0.722770
Epoch 193
Validation auc = 0.680751
Epoch 194
Loss = 1.2681e-01, PNorm = 27.7530, GNorm = 31.0263, lr_0 = 7.2598e-04
Validation auc = 0.723474
Epoch 195
Validation auc = 0.738967
Epoch 196
Validation auc = 0.717840
Epoch 197
Validation auc = 0.717371
Epoch 198
Validation auc = 0.741549
Epoch 199
Loss = 1.2393e-01, PNorm = 27.7555, GNorm = 2.3401, lr_0 = 7.1977e-04
Validation auc = 0.734507
Epoch 200
Validation auc = 0.725822
Epoch 201
Validation auc = 0.677465
Epoch 202
Validation auc = 0.741784
Epoch 203
Validation auc = 0.731221
Epoch 204
Loss = 1.7549e-01, PNorm = 27.7576, GNorm = 16.5811, lr_0 = 7.1362e-04
Validation auc = 0.700469
Epoch 205
Validation auc = 0.735915
Epoch 206
Validation auc = 0.739671
Epoch 207
Validation auc = 0.736854
Epoch 208
Validation auc = 0.716197
Epoch 209
Loss = 5.1456e-02, PNorm = 27.7594, GNorm = 100.3622, lr_0 = 7.0752e-04
Validation auc = 0.735446
Epoch 210
Validation auc = 0.726056
Epoch 211
Validation auc = 0.714554
Epoch 212
Validation auc = 0.731925
Epoch 213
Validation auc = 0.742488
Epoch 214
Loss = 6.5453e-02, PNorm = 27.7608, GNorm = 6.9216, lr_0 = 7.0147e-04
Validation auc = 0.712676
Epoch 215
Validation auc = 0.726995
Epoch 216
Validation auc = 0.718779
Epoch 217
Validation auc = 0.718779
Epoch 218
Validation auc = 0.718779
Epoch 219
Loss = 3.3005e-02, PNorm = 27.7626, GNorm = 82.5410, lr_0 = 6.9548e-04
Validation auc = 0.695775
Epoch 220
Validation auc = 0.680282
Epoch 221
Validation auc = 0.703756
Epoch 222
Validation auc = 0.707512
Epoch 223
Validation auc = 0.695305
Epoch 224
Loss = 3.7347e-02, PNorm = 27.7658, GNorm = 37.3875, lr_0 = 6.8953e-04
Validation auc = 0.704695
Epoch 225
Validation auc = 0.715493
Epoch 226
Validation auc = 0.714554
Epoch 227
Validation auc = 0.713146
Epoch 228
Validation auc = 0.715023
Epoch 229
Loss = 3.2121e-02, PNorm = 27.7682, GNorm = 66.0211, lr_0 = 6.8364e-04
Validation auc = 0.713615
Epoch 230
Validation auc = 0.707981
Epoch 231
Validation auc = 0.715493
Epoch 232
Validation auc = 0.725822
Epoch 233
Validation auc = 0.718779
Epoch 234
Loss = 2.7130e-02, PNorm = 27.7695, GNorm = 97.5018, lr_0 = 6.7779e-04
Validation auc = 0.709390
Epoch 235
Validation auc = 0.721596
Epoch 236
Validation auc = 0.729577
Epoch 237
Validation auc = 0.723944
Epoch 238
Validation auc = 0.727230
Epoch 239
Loss = 6.3821e-03, PNorm = 27.7705, GNorm = 10.7365, lr_0 = 6.7200e-04
Validation auc = 0.737559
Epoch 240
Validation auc = 0.713146
Epoch 241
Validation auc = 0.707042
Epoch 242
Validation auc = 0.721127
Epoch 243
Validation auc = 0.730047
Epoch 244
Loss = 2.6289e-02, PNorm = 27.7714, GNorm = 3.8891, lr_0 = 6.6625e-04
Validation auc = 0.703286
Epoch 245
Validation auc = 0.715493
Epoch 246
Validation auc = 0.724413
Epoch 247
Validation auc = 0.720188
Epoch 248
Validation auc = 0.703756
Epoch 249
Loss = 1.8589e-02, PNorm = 27.7722, GNorm = 38.9650, lr_0 = 6.6056e-04
Validation auc = 0.715023
Epoch 250
Validation auc = 0.724413
Epoch 251
Validation auc = 0.713146
Epoch 252
Validation auc = 0.700469
Epoch 253
Validation auc = 0.702347
Epoch 254
Loss = 5.5043e-03, PNorm = 27.7734, GNorm = 4.6925, lr_0 = 6.5491e-04
Validation auc = 0.709859
Epoch 255
Validation auc = 0.710329
Epoch 256
Validation auc = 0.711268
Epoch 257
Validation auc = 0.709859
Epoch 258
Validation auc = 0.700939
Epoch 259
Loss = 1.6607e-02, PNorm = 27.7745, GNorm = 40.7204, lr_0 = 6.4931e-04
Validation auc = 0.696244
Epoch 260
Validation auc = 0.707981
Epoch 261
Validation auc = 0.709390
Epoch 262
Validation auc = 0.698122
Epoch 263
Validation auc = 0.708920
Epoch 264
Loss = 3.3313e-03, PNorm = 27.7758, GNorm = 4.1585, lr_0 = 6.4376e-04
Validation auc = 0.733803
Epoch 265
Validation auc = 0.743192
Epoch 266
Validation auc = 0.717840
Epoch 267
Validation auc = 0.703286
Epoch 268
Validation auc = 0.722066
Epoch 269
Loss = 1.1013e-02, PNorm = 27.7770, GNorm = 27.7440, lr_0 = 6.3826e-04
Validation auc = 0.725117
Epoch 270
Validation auc = 0.721596
Epoch 271
Validation auc = 0.718779
Epoch 272
Validation auc = 0.711268
Epoch 273
Validation auc = 0.703286
Epoch 274
Loss = 4.8532e-02, PNorm = 27.7780, GNorm = 87.9121, lr_0 = 6.3280e-04
Validation auc = 0.686854
Epoch 275
Validation auc = 0.739671
Epoch 276
Validation auc = 0.741080
Epoch 277
Validation auc = 0.700000
Epoch 278
Validation auc = 0.707042
Epoch 279
Loss = 5.0193e-03, PNorm = 27.7799, GNorm = 6.0528, lr_0 = 6.2739e-04
Validation auc = 0.725822
Epoch 280
Validation auc = 0.737559
Epoch 281
Validation auc = 0.742958
Epoch 282
Validation auc = 0.706103
Epoch 283
Validation auc = 0.737089
Epoch 284
Loss = 3.8798e-02, PNorm = 27.7816, GNorm = 100.8556, lr_0 = 6.2203e-04
Validation auc = 0.756338
Epoch 285
Validation auc = 0.746714
Epoch 286
Validation auc = 0.699061
Epoch 287
Validation auc = 0.751878
Epoch 288
Validation auc = 0.757042
Epoch 289
Loss = 6.8562e-02, PNorm = 27.7831, GNorm = 80.1645, lr_0 = 6.1671e-04
Validation auc = 0.719249
Epoch 290
Validation auc = 0.707512
Epoch 291
Validation auc = 0.755164
Epoch 292
Validation auc = 0.751174
Epoch 293
Validation auc = 0.680047
Epoch 294
Loss = 4.5191e-01, PNorm = 27.7850, GNorm = 106.8061, lr_0 = 6.1144e-04
Validation auc = 0.739906
Epoch 295
Validation auc = 0.742488
Epoch 296
Validation auc = 0.693192
Epoch 297
Validation auc = 0.744366
Epoch 298
Validation auc = 0.711502
Epoch 299
Loss = 5.7834e-01, PNorm = 27.7882, GNorm = 682.7052, lr_0 = 6.0621e-04
Validation auc = 0.718545
Model 0 best validation auc = 0.757042 on epoch 288
Loading pretrained parameter "ffn.1.weight".
Loading pretrained parameter "ffn.1.bias".
Loading pretrained parameter "ffn.4.weight".
Loading pretrained parameter "ffn.4.bias".
Loading pretrained parameter "ffn.7.weight".
Loading pretrained parameter "ffn.7.bias".
Moving model to cuda
Model 0 test auc = 0.606261
Ensemble test auc = 0.606261
Fold 7
Splitting data with seed 7
Class sizes
sars_cov_two_cl_protease_active 0: 89.69%, 1: 10.31%
Total size = 485 | train size = 485 | val size = 157 | test size = 162
With class_balance, effective train size = 100
Building model 0
MoleculeModel(
  (sigmoid): Sigmoid()
  (encoder): MPN()
  (ffn): Sequential(
    (0): Dropout(p=0.0, inplace=False)
    (1): Linear(in_features=300, out_features=400, bias=True)
    (2): ReLU()
    (3): Dropout(p=0.0, inplace=False)
    (4): Linear(in_features=400, out_features=400, bias=True)
    (5): ReLU()
    (6): Dropout(p=0.0, inplace=False)
    (7): Linear(in_features=400, out_features=1, bias=True)
  )
)
Number of parameters = 281,201
Moving model to cuda
Epoch 0
Validation auc = 0.488028
Epoch 1
Validation auc = 0.500000
Epoch 2
Validation auc = 0.472300
Epoch 3
Validation auc = 0.565493
Epoch 4
Loss = 3.6918e+01, PNorm = 27.3581, GNorm = 1977.0814, lr_0 = 6.5000e-04
Validation auc = 0.544366
Epoch 5
Validation auc = 0.544601
Epoch 6
Validation auc = 0.659155
Epoch 7
Validation auc = 0.719718
Epoch 8
Validation auc = 0.583568
Epoch 9
Loss = 2.3609e+01, PNorm = 27.3724, GNorm = 1811.2317, lr_0 = 9.9743e-04
Validation auc = 0.688263
Epoch 10
Validation auc = 0.676526
Epoch 11
Validation auc = 0.613615
Epoch 12
Validation auc = 0.570423
Epoch 13
Validation auc = 0.664789
Epoch 14
Loss = 1.8192e+01, PNorm = 27.3925, GNorm = 1197.7324, lr_0 = 9.8890e-04
Validation auc = 0.689906
Epoch 15
Validation auc = 0.580282
Epoch 16
Validation auc = 0.699765
Epoch 17
Validation auc = 0.647887
Epoch 18
Validation auc = 0.581221
Epoch 19
Loss = 8.5613e+00, PNorm = 27.4120, GNorm = 748.7506, lr_0 = 9.8045e-04
Validation auc = 0.692254
Epoch 20
Validation auc = 0.632864
Epoch 21
Validation auc = 0.659155
Epoch 22
Validation auc = 0.631221
Epoch 23
Validation auc = 0.689202
Epoch 24
Loss = 5.4964e+00, PNorm = 27.4258, GNorm = 1410.6204, lr_0 = 9.7207e-04
Validation auc = 0.659155
Epoch 25
Validation auc = 0.618310
Epoch 26
Validation auc = 0.666432
Epoch 27
Validation auc = 0.620188
Epoch 28
Validation auc = 0.627700
Epoch 29
Loss = 1.7418e+00, PNorm = 27.4384, GNorm = 547.3527, lr_0 = 9.6376e-04
Validation auc = 0.652582
Epoch 30
Validation auc = 0.628638
Epoch 31
Validation auc = 0.589906
Epoch 32
Validation auc = 0.719718
Epoch 33
Validation auc = 0.678169
Epoch 34
Loss = 7.8197e+00, PNorm = 27.4479, GNorm = 1522.5894, lr_0 = 9.5552e-04
Validation auc = 0.686385
Epoch 35
Validation auc = 0.650704
Epoch 36
Validation auc = 0.692254
Epoch 37
Validation auc = 0.685915
Epoch 38
Validation auc = 0.702582
Epoch 39
Loss = 2.2419e+00, PNorm = 27.4562, GNorm = 311.4128, lr_0 = 9.4735e-04
Validation auc = 0.699296
Epoch 40
Validation auc = 0.681455
Epoch 41
Validation auc = 0.691315
Epoch 42
Validation auc = 0.691784
Epoch 43
Validation auc = 0.675117
Epoch 44
Loss = 1.2649e+00, PNorm = 27.4652, GNorm = 198.2539, lr_0 = 9.3925e-04
Validation auc = 0.656338
Epoch 45
Validation auc = 0.704460
Epoch 46
Validation auc = 0.585446
Epoch 47
Validation auc = 0.688028
Epoch 48
Validation auc = 0.691549
Epoch 49
Loss = 2.3281e+00, PNorm = 27.4725, GNorm = 856.8104, lr_0 = 9.3122e-04
Validation auc = 0.718545
Epoch 50
Validation auc = 0.676526
Epoch 51
Validation auc = 0.713380
Epoch 52
Validation auc = 0.645070
Epoch 53
Validation auc = 0.727465
Epoch 54
Loss = 2.5651e+00, PNorm = 27.4804, GNorm = 271.9100, lr_0 = 9.2326e-04
Validation auc = 0.630047
Epoch 55
Validation auc = 0.711033
Epoch 56
Validation auc = 0.613380
Epoch 57
Validation auc = 0.715258
Epoch 58
Validation auc = 0.660563
Epoch 59
Loss = 3.4152e+00, PNorm = 27.4898, GNorm = 708.6754, lr_0 = 9.1537e-04
Validation auc = 0.685446
Epoch 60
Validation auc = 0.668545
Epoch 61
Validation auc = 0.636150
Epoch 62
Validation auc = 0.650235
Epoch 63
Validation auc = 0.595305
Epoch 64
Loss = 6.3775e+00, PNorm = 27.5015, GNorm = 600.1809, lr_0 = 9.0754e-04
Validation auc = 0.680282
Epoch 65
Validation auc = 0.696244
Epoch 66
Validation auc = 0.705634
Epoch 67
Validation auc = 0.730282
Epoch 68
Validation auc = 0.657746
Epoch 69
Loss = 2.6187e+00, PNorm = 27.5156, GNorm = 227.6909, lr_0 = 8.9978e-04
Validation auc = 0.699296
Epoch 70
Validation auc = 0.625117
Epoch 71
Validation auc = 0.663380
Epoch 72
Validation auc = 0.621831
Epoch 73
Validation auc = 0.634507
Epoch 74
Loss = 1.0498e+00, PNorm = 27.5303, GNorm = 200.8813, lr_0 = 8.9209e-04
Validation auc = 0.675587
Epoch 75
Validation auc = 0.604225
Epoch 76
Validation auc = 0.685211
Epoch 77
Validation auc = 0.646948
Epoch 78
Validation auc = 0.711033
Epoch 79
Loss = 3.4762e+00, PNorm = 27.5425, GNorm = 1154.0957, lr_0 = 8.8447e-04
Validation auc = 0.727230
Epoch 80
Validation auc = 0.677465
Epoch 81
Validation auc = 0.720188
Epoch 82
Validation auc = 0.704225
Epoch 83
Validation auc = 0.633099
Epoch 84
Loss = 2.2305e+00, PNorm = 27.5540, GNorm = 62.5266, lr_0 = 8.7691e-04
Validation auc = 0.669718
Epoch 85
Validation auc = 0.598592
Epoch 86
Validation auc = 0.611502
Epoch 87
Validation auc = 0.620188
Epoch 88
Validation auc = 0.617606
Epoch 89
Loss = 1.0266e+00, PNorm = 27.5644, GNorm = 343.7108, lr_0 = 8.6941e-04
Validation auc = 0.697887
Epoch 90
Validation auc = 0.569014
Epoch 91
Validation auc = 0.677230
Epoch 92
Validation auc = 0.633333
Epoch 93
Validation auc = 0.686385
Epoch 94
Loss = 6.9208e+00, PNorm = 27.5742, GNorm = 1225.1579, lr_0 = 8.6198e-04
Validation auc = 0.715493
Epoch 95
Validation auc = 0.680516
Epoch 96
Validation auc = 0.714554
Epoch 97
Validation auc = 0.712676
Epoch 98
Validation auc = 0.669484
Epoch 99
Loss = 1.9561e+00, PNorm = 27.5885, GNorm = 297.3872, lr_0 = 8.5461e-04
Validation auc = 0.690141
Epoch 100
Validation auc = 0.686854
Epoch 101
Validation auc = 0.657512
Epoch 102
Validation auc = 0.637324
Epoch 103
Validation auc = 0.656103
Epoch 104
Loss = 8.8509e-01, PNorm = 27.5985, GNorm = 481.0111, lr_0 = 8.4730e-04
Validation auc = 0.662676
Epoch 105
Validation auc = 0.672770
Epoch 106
Validation auc = 0.617606
Epoch 107
Validation auc = 0.658920
Epoch 108
Validation auc = 0.643662
Epoch 109
Loss = 7.5387e-01, PNorm = 27.6050, GNorm = 765.7979, lr_0 = 8.4006e-04
Validation auc = 0.699296
Epoch 110
Validation auc = 0.713380
Epoch 111
Validation auc = 0.654225
Epoch 112
Validation auc = 0.732394
Epoch 113
Validation auc = 0.722535
Epoch 114
Loss = 9.2322e-01, PNorm = 27.6111, GNorm = 687.5753, lr_0 = 8.3288e-04
Validation auc = 0.685915
Epoch 115
Validation auc = 0.711268
Epoch 116
Validation auc = 0.726056
Epoch 117
Validation auc = 0.750235
Epoch 118
Validation auc = 0.698122
Epoch 119
Loss = 1.0681e-01, PNorm = 27.6168, GNorm = 105.9303, lr_0 = 8.2576e-04
Validation auc = 0.752113
Epoch 120
Validation auc = 0.740845
Epoch 121
Validation auc = 0.704225
Epoch 122
Validation auc = 0.678873
Epoch 123
Validation auc = 0.677465
Epoch 124
Loss = 4.4844e-01, PNorm = 27.6203, GNorm = 62.7497, lr_0 = 8.1870e-04
Validation auc = 0.654460
Epoch 125
Validation auc = 0.671127
Epoch 126
Validation auc = 0.634742
Epoch 127
Validation auc = 0.704695
Epoch 128
Validation auc = 0.596948
Epoch 129
Loss = 4.0786e+00, PNorm = 27.6243, GNorm = 819.7874, lr_0 = 8.1170e-04
Validation auc = 0.679812
Epoch 130
Validation auc = 0.666667
Epoch 131
Validation auc = 0.704930
Epoch 132
Validation auc = 0.740376
Epoch 133
Validation auc = 0.645305
Epoch 134
Loss = 8.6140e+00, PNorm = 27.6375, GNorm = 1769.9909, lr_0 = 8.0476e-04
Validation auc = 0.714085
Epoch 135
Validation auc = 0.710563
Epoch 136
Validation auc = 0.620188
Epoch 137
Validation auc = 0.681221
Epoch 138
Validation auc = 0.676526
Epoch 139
Loss = 3.1894e+00, PNorm = 27.6537, GNorm = 950.6663, lr_0 = 7.9788e-04
Validation auc = 0.641080
Epoch 140
Validation auc = 0.685211
Epoch 141
Validation auc = 0.704460
Epoch 142
Validation auc = 0.689906
Epoch 143
Validation auc = 0.691549
Epoch 144
Loss = 2.9947e-01, PNorm = 27.6668, GNorm = 148.8015, lr_0 = 7.9106e-04
Validation auc = 0.693192
Epoch 145
Validation auc = 0.682160
Epoch 146
Validation auc = 0.676056
Epoch 147
Validation auc = 0.699296
Epoch 148
Validation auc = 0.643897
Epoch 149
Loss = 1.1544e+00, PNorm = 27.6767, GNorm = 732.4033, lr_0 = 7.8430e-04
Validation auc = 0.684507
Epoch 150
Validation auc = 0.693427
Epoch 151
Validation auc = 0.644131
Epoch 152
Validation auc = 0.690610
Epoch 153
Validation auc = 0.712441
Epoch 154
Loss = 2.6127e+00, PNorm = 27.6849, GNorm = 239.5481, lr_0 = 7.7759e-04
Validation auc = 0.651174
Epoch 155
Validation auc = 0.666901
Epoch 156
Validation auc = 0.716432
Epoch 157
Validation auc = 0.657042
Epoch 158
Validation auc = 0.693192
Epoch 159
Loss = 1.8235e+00, PNorm = 27.6926, GNorm = 580.2399, lr_0 = 7.7095e-04
Validation auc = 0.701878
Epoch 160
Validation auc = 0.638967
Epoch 161
Validation auc = 0.716197
Epoch 162
Validation auc = 0.710329
Epoch 163
Validation auc = 0.727230
Epoch 164
Loss = 2.0683e+00, PNorm = 27.7014, GNorm = 591.2396, lr_0 = 7.6436e-04
Validation auc = 0.670188
Epoch 165
Validation auc = 0.746009
Epoch 166
Validation auc = 0.712911
Epoch 167
Validation auc = 0.675117
Epoch 168
Validation auc = 0.688263
Epoch 169
Loss = 4.8137e-01, PNorm = 27.7108, GNorm = 197.8121, lr_0 = 7.5782e-04
Validation auc = 0.655399
Epoch 170
Validation auc = 0.641315
Epoch 171
Validation auc = 0.628638
Epoch 172
Validation auc = 0.620423
Epoch 173
Validation auc = 0.643897
Epoch 174
Loss = 1.0436e-01, PNorm = 27.7176, GNorm = 73.5053, lr_0 = 7.5134e-04
Validation auc = 0.639202
Epoch 175
Validation auc = 0.603286
Epoch 176
Validation auc = 0.664554
Epoch 177
Validation auc = 0.683333
Epoch 178
Validation auc = 0.648122
Epoch 179
Loss = 7.4777e-01, PNorm = 27.7217, GNorm = 67.8433, lr_0 = 7.4492e-04
Validation auc = 0.711972
Epoch 180
Validation auc = 0.669718
Epoch 181
Validation auc = 0.633333
Epoch 182
Validation auc = 0.732864
Epoch 183
Validation auc = 0.637793
Epoch 184
Loss = 6.4350e-01, PNorm = 27.7262, GNorm = 621.3864, lr_0 = 7.3855e-04
Validation auc = 0.675117
Epoch 185
Validation auc = 0.713146
Epoch 186
Validation auc = 0.629108
Epoch 187
Validation auc = 0.730047
Epoch 188
Validation auc = 0.681221
Epoch 189
Loss = 8.9690e-02, PNorm = 27.7312, GNorm = 88.5731, lr_0 = 7.3224e-04
Validation auc = 0.652113
Epoch 190
Validation auc = 0.726291
Epoch 191
Validation auc = 0.673709
Epoch 192
Validation auc = 0.700000
Epoch 193
Validation auc = 0.745070
Epoch 194
Loss = 5.6676e-01, PNorm = 27.7346, GNorm = 156.3941, lr_0 = 7.2598e-04
Validation auc = 0.715728
Epoch 195
Validation auc = 0.685446
Epoch 196
Validation auc = 0.753991
Epoch 197
Validation auc = 0.735211
Epoch 198
Validation auc = 0.709624
Epoch 199
Loss = 4.3482e-01, PNorm = 27.7373, GNorm = 298.4605, lr_0 = 7.1977e-04
Validation auc = 0.705399
Epoch 200
Validation auc = 0.716432
Epoch 201
Validation auc = 0.723709
Epoch 202
Validation auc = 0.639437
Epoch 203
Validation auc = 0.672770
Epoch 204
Loss = 1.6612e-01, PNorm = 27.7413, GNorm = 167.2434, lr_0 = 7.1362e-04
Validation auc = 0.653052
Epoch 205
Validation auc = 0.658685
Epoch 206
Validation auc = 0.701408
Epoch 207
Validation auc = 0.723944
Epoch 208
Validation auc = 0.728638
Epoch 209
Loss = 2.3549e-01, PNorm = 27.7439, GNorm = 110.4663, lr_0 = 7.0752e-04
Validation auc = 0.701878
Epoch 210
Validation auc = 0.715962
Epoch 211
Validation auc = 0.716432
Epoch 212
Validation auc = 0.685446
Epoch 213
Validation auc = 0.691080
Epoch 214
Loss = 3.1049e-01, PNorm = 27.7459, GNorm = 464.3232, lr_0 = 7.0147e-04
Validation auc = 0.690141
Epoch 215
Validation auc = 0.690141
Epoch 216
Validation auc = 0.734272
Epoch 217
Validation auc = 0.651174
Epoch 218
Validation auc = 0.761033
Epoch 219
Loss = 2.8943e+00, PNorm = 27.7496, GNorm = 195.0388, lr_0 = 6.9548e-04
Validation auc = 0.719249
Epoch 220
Validation auc = 0.691784
Epoch 221
Validation auc = 0.724883
Epoch 222
Validation auc = 0.727230
Epoch 223
Validation auc = 0.624413
Epoch 224
Loss = 2.3068e+00, PNorm = 27.7559, GNorm = 383.6328, lr_0 = 6.8953e-04
Validation auc = 0.696948
Epoch 225
Validation auc = 0.667136
Epoch 226
Validation auc = 0.731925
Epoch 227
Validation auc = 0.735681
Epoch 228
Validation auc = 0.679577
Epoch 229
Loss = 1.0325e+00, PNorm = 27.7652, GNorm = 69.5667, lr_0 = 6.8364e-04
Validation auc = 0.720657
Epoch 230
Validation auc = 0.717371
Epoch 231
Validation auc = 0.693897
Epoch 232
Validation auc = 0.711033
Epoch 233
Validation auc = 0.735681
Epoch 234
Loss = 5.4993e-01, PNorm = 27.7705, GNorm = 282.7676, lr_0 = 6.7779e-04
Validation auc = 0.696479
Epoch 235
Validation auc = 0.679577
Epoch 236
Validation auc = 0.753521
Epoch 237
Validation auc = 0.708685
Epoch 238
Validation auc = 0.704695
Epoch 239
Loss = 8.5663e-01, PNorm = 27.7759, GNorm = 218.7399, lr_0 = 6.7200e-04
Validation auc = 0.734742
Epoch 240
Validation auc = 0.692254
Epoch 241
Validation auc = 0.695305
Epoch 242
Validation auc = 0.728169
Epoch 243
Validation auc = 0.727700
Epoch 244
Loss = 1.1980e+00, PNorm = 27.7831, GNorm = 706.4115, lr_0 = 6.6625e-04
Validation auc = 0.627230
Epoch 245
Validation auc = 0.735681
Epoch 246
Validation auc = 0.739906
Epoch 247
Validation auc = 0.746714
Epoch 248
Validation auc = 0.708685
Epoch 249
Loss = 1.4844e+00, PNorm = 27.7938, GNorm = 142.8423, lr_0 = 6.6056e-04
Validation auc = 0.736854
Epoch 250
Validation auc = 0.733333
Epoch 251
Validation auc = 0.651643
Epoch 252
Validation auc = 0.724178
Epoch 253
Validation auc = 0.719249
Epoch 254
Loss = 1.5618e+00, PNorm = 27.8053, GNorm = 43.2488, lr_0 = 6.5491e-04
Validation auc = 0.653521
Epoch 255
Validation auc = 0.718779
Epoch 256
Validation auc = 0.738263
Epoch 257
Validation auc = 0.741315
Epoch 258
Validation auc = 0.665258
Epoch 259
Loss = 1.4646e+00, PNorm = 27.8168, GNorm = 908.7683, lr_0 = 6.4931e-04
Validation auc = 0.671127
Epoch 260
Validation auc = 0.735681
Epoch 261
Validation auc = 0.698826
Epoch 262
Validation auc = 0.644601
Epoch 263
Validation auc = 0.707981
Epoch 264
Loss = 9.9663e-01, PNorm = 27.8250, GNorm = 418.5096, lr_0 = 6.4376e-04
Validation auc = 0.729577
Epoch 265
Validation auc = 0.644131
Epoch 266
Validation auc = 0.691080
Epoch 267
Validation auc = 0.716667
Epoch 268
Validation auc = 0.719249
Epoch 269
Loss = 3.3865e-01, PNorm = 27.8312, GNorm = 38.3045, lr_0 = 6.3826e-04
Validation auc = 0.645070
Epoch 270
Validation auc = 0.702113
Epoch 271
Validation auc = 0.715728
Epoch 272
Validation auc = 0.697887
Epoch 273
Validation auc = 0.679343
Epoch 274
Loss = 3.4810e-01, PNorm = 27.8356, GNorm = 295.2608, lr_0 = 6.3280e-04
Validation auc = 0.700000
Epoch 275
Validation auc = 0.732864
Epoch 276
Validation auc = 0.658685
Epoch 277
Validation auc = 0.664319
Epoch 278
Validation auc = 0.692958
Epoch 279
Loss = 3.2491e-01, PNorm = 27.8398, GNorm = 111.2338, lr_0 = 6.2739e-04
Validation auc = 0.703991
Epoch 280
Validation auc = 0.666667
Epoch 281
Validation auc = 0.624883
Epoch 282
Validation auc = 0.680516
Epoch 283
Validation auc = 0.713146
Epoch 284
Loss = 3.3531e-01, PNorm = 27.8434, GNorm = 273.0688, lr_0 = 6.2203e-04
Validation auc = 0.645540
Epoch 285
Validation auc = 0.655399
Epoch 286
Validation auc = 0.741784
Epoch 287
Validation auc = 0.764789
Epoch 288
Validation auc = 0.742723
Epoch 289
Loss = 6.9401e-01, PNorm = 27.8465, GNorm = 256.3220, lr_0 = 6.1671e-04
Validation auc = 0.635211
Epoch 290
Validation auc = 0.755869
Epoch 291
Validation auc = 0.748357
Epoch 292
Validation auc = 0.646479
Epoch 293
Validation auc = 0.720188
Epoch 294
Loss = 5.5835e-01, PNorm = 27.8533, GNorm = 254.4165, lr_0 = 6.1144e-04
Validation auc = 0.712207
Epoch 295
Validation auc = 0.731455
Epoch 296
Validation auc = 0.676526
Epoch 297
Validation auc = 0.705164
Epoch 298
Validation auc = 0.747418
Epoch 299
Loss = 1.0683e+00, PNorm = 27.8623, GNorm = 183.8082, lr_0 = 6.0621e-04
Validation auc = 0.755399
Model 0 best validation auc = 0.764789 on epoch 287
Loading pretrained parameter "ffn.1.weight".
Loading pretrained parameter "ffn.1.bias".
Loading pretrained parameter "ffn.4.weight".
Loading pretrained parameter "ffn.4.bias".
Loading pretrained parameter "ffn.7.weight".
Loading pretrained parameter "ffn.7.bias".
Moving model to cuda
Model 0 test auc = 0.714630
Ensemble test auc = 0.714630
Fold 8
Splitting data with seed 8
Class sizes
sars_cov_two_cl_protease_active 0: 89.69%, 1: 10.31%
Total size = 485 | train size = 485 | val size = 157 | test size = 162
With class_balance, effective train size = 100
Building model 0
MoleculeModel(
  (sigmoid): Sigmoid()
  (encoder): MPN()
  (ffn): Sequential(
    (0): Dropout(p=0.0, inplace=False)
    (1): Linear(in_features=300, out_features=400, bias=True)
    (2): ReLU()
    (3): Dropout(p=0.0, inplace=False)
    (4): Linear(in_features=400, out_features=400, bias=True)
    (5): ReLU()
    (6): Dropout(p=0.0, inplace=False)
    (7): Linear(in_features=400, out_features=1, bias=True)
  )
)
Number of parameters = 281,201
Moving model to cuda
Epoch 0
Validation auc = 0.483568
Epoch 1
Validation auc = 0.473474
Epoch 2
Validation auc = 0.459859
Epoch 3
Validation auc = 0.572770
Epoch 4
Loss = 2.7906e+01, PNorm = 27.3579, GNorm = 1678.8985, lr_0 = 6.5000e-04
Validation auc = 0.570423
Epoch 5
Validation auc = 0.669953
Epoch 6
Validation auc = 0.684038
Epoch 7
Validation auc = 0.643662
Epoch 8
Validation auc = 0.628169
Epoch 9
Loss = 1.9593e+01, PNorm = 27.3710, GNorm = 1097.5117, lr_0 = 9.9743e-04
Validation auc = 0.625352
Epoch 10
Validation auc = 0.561972
Epoch 11
Validation auc = 0.651643
Epoch 12
Validation auc = 0.656808
Epoch 13
Validation auc = 0.580986
Epoch 14
Loss = 1.4508e+01, PNorm = 27.3891, GNorm = 413.9520, lr_0 = 9.8890e-04
Validation auc = 0.647653
Epoch 15
Validation auc = 0.642254
Epoch 16
Validation auc = 0.643662
Epoch 17
Validation auc = 0.593427
Epoch 18
Validation auc = 0.580282
Epoch 19
Loss = 4.6687e+00, PNorm = 27.4050, GNorm = 1411.4699, lr_0 = 9.8045e-04
Validation auc = 0.568545
Epoch 20
Validation auc = 0.585681
Epoch 21
Validation auc = 0.565728
Epoch 22
Validation auc = 0.558920
Epoch 23
Validation auc = 0.580751
Epoch 24
Loss = 2.0575e+01, PNorm = 27.4171, GNorm = 2493.2912, lr_0 = 9.7207e-04
Validation auc = 0.526761
Epoch 25
Validation auc = 0.621127
Epoch 26
Validation auc = 0.641784
Epoch 27
Validation auc = 0.661737
Epoch 28
Validation auc = 0.664789
Epoch 29
Loss = 7.8999e+00, PNorm = 27.4306, GNorm = 236.2474, lr_0 = 9.6376e-04
Validation auc = 0.630516
Epoch 30
Validation auc = 0.672770
Epoch 31
Validation auc = 0.666667
Epoch 32
Validation auc = 0.601408
Epoch 33
Validation auc = 0.633099
Epoch 34
Loss = 1.0300e+01, PNorm = 27.4449, GNorm = 1799.0742, lr_0 = 9.5552e-04
Validation auc = 0.644601
Epoch 35
Validation auc = 0.637089
Epoch 36
Validation auc = 0.622066
Epoch 37
Validation auc = 0.659859
Epoch 38
Validation auc = 0.622535
Epoch 39
Loss = 5.5782e+00, PNorm = 27.4569, GNorm = 1309.2632, lr_0 = 9.4735e-04
Validation auc = 0.634742
Epoch 40
Validation auc = 0.652582
Epoch 41
Validation auc = 0.630047
Epoch 42
Validation auc = 0.664789
Epoch 43
Validation auc = 0.607981
Epoch 44
Loss = 6.5252e+00, PNorm = 27.4668, GNorm = 351.4274, lr_0 = 9.3925e-04
Validation auc = 0.620657
Epoch 45
Validation auc = 0.650235
Epoch 46
Validation auc = 0.673709
Epoch 47
Validation auc = 0.683568
Epoch 48
Validation auc = 0.642254
Epoch 49
Loss = 5.3723e+00, PNorm = 27.4788, GNorm = 756.9380, lr_0 = 9.3122e-04
Validation auc = 0.602347
Epoch 50
Validation auc = 0.686150
Epoch 51
Validation auc = 0.650235
Epoch 52
Validation auc = 0.645775
Epoch 53
Validation auc = 0.671596
Epoch 54
Loss = 8.1767e+00, PNorm = 27.4923, GNorm = 1549.2828, lr_0 = 9.2326e-04
Validation auc = 0.592488
Epoch 55
Validation auc = 0.654460
Epoch 56
Validation auc = 0.691549
Epoch 57
Validation auc = 0.620188
Epoch 58
Validation auc = 0.678638
Epoch 59
Loss = 1.0040e+01, PNorm = 27.5083, GNorm = 1010.3961, lr_0 = 9.1537e-04
Validation auc = 0.693662
Epoch 60
Validation auc = 0.655869
Epoch 61
Validation auc = 0.680282
Epoch 62
Validation auc = 0.678638
Epoch 63
Validation auc = 0.637793
Epoch 64
Loss = 9.6903e+00, PNorm = 27.5231, GNorm = 1925.1057, lr_0 = 9.0754e-04
Validation auc = 0.635681
Epoch 65
Validation auc = 0.536150
Epoch 66
Validation auc = 0.621596
Epoch 67
Validation auc = 0.647653
Epoch 68
Validation auc = 0.685915
Epoch 69
Loss = 3.6494e+00, PNorm = 27.5388, GNorm = 244.1354, lr_0 = 8.9978e-04
Validation auc = 0.659155
Epoch 70
Validation auc = 0.688498
Epoch 71
Validation auc = 0.688263
Epoch 72
Validation auc = 0.655399
Epoch 73
Validation auc = 0.690141
Epoch 74
Loss = 1.4549e+00, PNorm = 27.5536, GNorm = 401.4840, lr_0 = 8.9209e-04
Validation auc = 0.674413
Epoch 75
Validation auc = 0.646244
Epoch 76
Validation auc = 0.646714
Epoch 77
Validation auc = 0.635446
Epoch 78
Validation auc = 0.646479
Epoch 79
Loss = 1.4532e+00, PNorm = 27.5630, GNorm = 71.7130, lr_0 = 8.8447e-04
Validation auc = 0.647653
Epoch 80
Validation auc = 0.655869
Epoch 81
Validation auc = 0.666197
Epoch 82
Validation auc = 0.615258
Epoch 83
Validation auc = 0.652113
Epoch 84
Loss = 6.8290e-01, PNorm = 27.5686, GNorm = 154.4689, lr_0 = 8.7691e-04
Validation auc = 0.626291
Epoch 85
Validation auc = 0.666197
Epoch 86
Validation auc = 0.702347
Epoch 87
Validation auc = 0.642958
Epoch 88
Validation auc = 0.711972
Epoch 89
Loss = 2.0053e+00, PNorm = 27.5727, GNorm = 462.9080, lr_0 = 8.6941e-04
Validation auc = 0.689202
Epoch 90
Validation auc = 0.732394
Epoch 91
Validation auc = 0.737559
Epoch 92
Validation auc = 0.725352
Epoch 93
Validation auc = 0.697887
Epoch 94
Loss = 9.0115e-01, PNorm = 27.5777, GNorm = 319.3541, lr_0 = 8.6198e-04
Validation auc = 0.653052
Epoch 95
Validation auc = 0.636150
Epoch 96
Validation auc = 0.665258
Epoch 97
Validation auc = 0.667136
Epoch 98
Validation auc = 0.708216
Epoch 99
Loss = 1.2518e+00, PNorm = 27.5820, GNorm = 724.9684, lr_0 = 8.5461e-04
Validation auc = 0.677700
Epoch 100
Validation auc = 0.698592
Epoch 101
Validation auc = 0.627230
Epoch 102
Validation auc = 0.700000
Epoch 103
Validation auc = 0.658216
Epoch 104
Loss = 1.3484e+00, PNorm = 27.5860, GNorm = 478.4369, lr_0 = 8.4730e-04
Validation auc = 0.718310
Epoch 105
Validation auc = 0.709155
Epoch 106
Validation auc = 0.658685
Epoch 107
Validation auc = 0.688732
Epoch 108
Validation auc = 0.656338
Epoch 109
Loss = 7.4624e-01, PNorm = 27.5915, GNorm = 53.2613, lr_0 = 8.4006e-04
Validation auc = 0.696244
Epoch 110
Validation auc = 0.650939
Epoch 111
Validation auc = 0.716432
Epoch 112
Validation auc = 0.640610
Epoch 113
Validation auc = 0.722300
Epoch 114
Loss = 5.0896e+00, PNorm = 27.5971, GNorm = 706.6135, lr_0 = 8.3288e-04
Validation auc = 0.676291
Epoch 115
Validation auc = 0.692488
Epoch 116
Validation auc = 0.675117
Epoch 117
Validation auc = 0.655869
Epoch 118
Validation auc = 0.695305
Epoch 119
Loss = 5.1074e+00, PNorm = 27.6055, GNorm = 1063.4310, lr_0 = 8.2576e-04
Validation auc = 0.737089
Epoch 120
Validation auc = 0.669953
Epoch 121
Validation auc = 0.678404
Epoch 122
Validation auc = 0.672770
Epoch 123
Validation auc = 0.719484
Epoch 124
Loss = 1.9328e+00, PNorm = 27.6177, GNorm = 804.2477, lr_0 = 8.1870e-04
Validation auc = 0.696714
Epoch 125
Validation auc = 0.646714
Epoch 126
Validation auc = 0.662911
Epoch 127
Validation auc = 0.677934
Epoch 128
Validation auc = 0.644131
Epoch 129
Loss = 6.5725e-01, PNorm = 27.6299, GNorm = 45.0129, lr_0 = 8.1170e-04
Validation auc = 0.703521
Epoch 130
Validation auc = 0.712207
Epoch 131
Validation auc = 0.622066
Epoch 132
Validation auc = 0.703286
Epoch 133
Validation auc = 0.662911
Epoch 134
Loss = 4.8618e-01, PNorm = 27.6317, GNorm = 326.3365, lr_0 = 8.0476e-04
Validation auc = 0.645540
Epoch 135
Validation auc = 0.722066
Epoch 136
Validation auc = 0.715962
Epoch 137
Validation auc = 0.681221
Epoch 138
Validation auc = 0.671362
Epoch 139
Loss = 3.4165e-01, PNorm = 27.6354, GNorm = 140.7658, lr_0 = 7.9788e-04
Validation auc = 0.695775
Epoch 140
Validation auc = 0.687793
Epoch 141
Validation auc = 0.631221
Epoch 142
Validation auc = 0.664085
Epoch 143
Validation auc = 0.656573
Epoch 144
Loss = 1.5531e-01, PNorm = 27.6387, GNorm = 70.1805, lr_0 = 7.9106e-04
Validation auc = 0.627230
Epoch 145
Validation auc = 0.662911
Epoch 146
Validation auc = 0.634272
Epoch 147
Validation auc = 0.692488
Epoch 148
Validation auc = 0.704930
Epoch 149
Loss = 7.7202e-01, PNorm = 27.6430, GNorm = 283.7311, lr_0 = 7.8430e-04
Validation auc = 0.610798
Epoch 150
Validation auc = 0.677934
Epoch 151
Validation auc = 0.669014
Epoch 152
Validation auc = 0.652347
Epoch 153
Validation auc = 0.680282
Epoch 154
Loss = 4.0539e+00, PNorm = 27.6510, GNorm = 568.8865, lr_0 = 7.7759e-04
Validation auc = 0.715493
Epoch 155
Validation auc = 0.698357
Epoch 156
Validation auc = 0.736150
Epoch 157
Validation auc = 0.663850
Epoch 158
Validation auc = 0.684977
Epoch 159
Loss = 4.0896e+00, PNorm = 27.6663, GNorm = 793.0596, lr_0 = 7.7095e-04
Validation auc = 0.669484
Epoch 160
Validation auc = 0.668075
Epoch 161
Validation auc = 0.642019
Epoch 162
Validation auc = 0.638498
Epoch 163
Validation auc = 0.684742
Epoch 164
Loss = 1.6208e+00, PNorm = 27.6798, GNorm = 456.8046, lr_0 = 7.6436e-04
Validation auc = 0.678873
Epoch 165
Validation auc = 0.677230
Epoch 166
Validation auc = 0.711268
Epoch 167
Validation auc = 0.722066
Epoch 168
Validation auc = 0.670892
Epoch 169
Loss = 1.8590e+00, PNorm = 27.6896, GNorm = 217.4600, lr_0 = 7.5782e-04
Validation auc = 0.720423
Epoch 170
Validation auc = 0.724178
Epoch 171
Validation auc = 0.670423
Epoch 172
Validation auc = 0.740610
Epoch 173
Validation auc = 0.705399
Epoch 174
Loss = 1.9888e+00, PNorm = 27.6997, GNorm = 71.3783, lr_0 = 7.5134e-04
Validation auc = 0.607042
Epoch 175
Validation auc = 0.708451
Epoch 176
Validation auc = 0.710329
Epoch 177
Validation auc = 0.660798
Epoch 178
Validation auc = 0.674883
Epoch 179
Loss = 9.2456e-01, PNorm = 27.7114, GNorm = 171.0566, lr_0 = 7.4492e-04
Validation auc = 0.741784
Epoch 180
Validation auc = 0.726056
Epoch 181
Validation auc = 0.637559
Epoch 182
Validation auc = 0.703521
Epoch 183
Validation auc = 0.698826
Epoch 184
Loss = 7.4020e-01, PNorm = 27.7216, GNorm = 34.8627, lr_0 = 7.3855e-04
Validation auc = 0.653052
Epoch 185
Validation auc = 0.671127
Epoch 186
Validation auc = 0.715023
Epoch 187
Validation auc = 0.691549
Epoch 188
Validation auc = 0.678873
Epoch 189
Loss = 6.0973e-01, PNorm = 27.7290, GNorm = 73.8428, lr_0 = 7.3224e-04
Validation auc = 0.697653
Epoch 190
Validation auc = 0.691080
Epoch 191
Validation auc = 0.702113
Epoch 192
Validation auc = 0.700000
Epoch 193
Validation auc = 0.653052
Epoch 194
Loss = 6.3441e-01, PNorm = 27.7342, GNorm = 94.5836, lr_0 = 7.2598e-04
Validation auc = 0.712676
Epoch 195
Validation auc = 0.683568
Epoch 196
Validation auc = 0.680751
Epoch 197
Validation auc = 0.692723
Epoch 198
Validation auc = 0.688498
Epoch 199
Loss = 2.1614e-01, PNorm = 27.7387, GNorm = 80.3345, lr_0 = 7.1977e-04
Validation auc = 0.653286
Epoch 200
Validation auc = 0.705869
Epoch 201
Validation auc = 0.729577
Epoch 202
Validation auc = 0.642723
Epoch 203
Validation auc = 0.702113
Epoch 204
Loss = 3.1785e-01, PNorm = 27.7428, GNorm = 293.3151, lr_0 = 7.1362e-04
Validation auc = 0.723239
Epoch 205
Validation auc = 0.683803
Epoch 206
Validation auc = 0.677700
Epoch 207
Validation auc = 0.688028
Epoch 208
Validation auc = 0.679108
Epoch 209
Loss = 3.1295e-02, PNorm = 27.7455, GNorm = 80.6468, lr_0 = 7.0752e-04
Validation auc = 0.669718
Epoch 210
Validation auc = 0.687324
Epoch 211
Validation auc = 0.671596
Epoch 212
Validation auc = 0.674883
Epoch 213
Validation auc = 0.710094
Epoch 214
Loss = 7.4639e-02, PNorm = 27.7468, GNorm = 34.1262, lr_0 = 7.0147e-04
Validation auc = 0.713615
Epoch 215
Validation auc = 0.678169
Epoch 216
Validation auc = 0.709390
Epoch 217
Validation auc = 0.736620
Epoch 218
Validation auc = 0.699061
Epoch 219
Loss = 2.5040e-01, PNorm = 27.7483, GNorm = 408.8531, lr_0 = 6.9548e-04
Validation auc = 0.703286
Epoch 220
Validation auc = 0.723239
Epoch 221
Validation auc = 0.680751
Epoch 222
Validation auc = 0.665258
Epoch 223
Validation auc = 0.673709
Epoch 224
Loss = 6.1807e-02, PNorm = 27.7493, GNorm = 36.6957, lr_0 = 6.8953e-04
Validation auc = 0.670892
Epoch 225
Validation auc = 0.660563
Epoch 226
Validation auc = 0.697418
Epoch 227
Validation auc = 0.726526
Epoch 228
Validation auc = 0.701408
Epoch 229
Loss = 2.8185e-02, PNorm = 27.7500, GNorm = 19.9768, lr_0 = 6.8364e-04
Validation auc = 0.679812
Epoch 230
Validation auc = 0.686854
Epoch 231
Validation auc = 0.704930
Epoch 232
Validation auc = 0.702113
Epoch 233
Validation auc = 0.651643
Epoch 234
Loss = 2.6499e-01, PNorm = 27.7519, GNorm = 32.1076, lr_0 = 6.7779e-04
Validation auc = 0.744131
Epoch 235
Validation auc = 0.736854
Epoch 236
Validation auc = 0.670657
Epoch 237
Validation auc = 0.740610
Epoch 238
Validation auc = 0.719014
Epoch 239
Loss = 3.0397e-01, PNorm = 27.7543, GNorm = 495.1109, lr_0 = 6.7200e-04
Validation auc = 0.653991
Epoch 240
Validation auc = 0.738263
Epoch 241
Validation auc = 0.693427
Epoch 242
Validation auc = 0.661972
Epoch 243
Validation auc = 0.727700
Epoch 244
Loss = 6.4218e-01, PNorm = 27.7569, GNorm = 22.9245, lr_0 = 6.6625e-04
Validation auc = 0.731925
Epoch 245
Validation auc = 0.689437
Epoch 246
Validation auc = 0.663615
Epoch 247
Validation auc = 0.727934
Epoch 248
Validation auc = 0.738498
Epoch 249
Loss = 6.1217e-01, PNorm = 27.7597, GNorm = 189.4258, lr_0 = 6.6056e-04
Validation auc = 0.688263
Epoch 250
Validation auc = 0.699765
Epoch 251
Validation auc = 0.741315
Epoch 252
Validation auc = 0.741315
Epoch 253
Validation auc = 0.669953
Epoch 254
Loss = 7.3880e-01, PNorm = 27.7627, GNorm = 373.9573, lr_0 = 6.5491e-04
Validation auc = 0.731221
Epoch 255
Validation auc = 0.720892
Epoch 256
Validation auc = 0.704930
Epoch 257
Validation auc = 0.692019
Epoch 258
Validation auc = 0.739437
Epoch 259
Loss = 6.6236e-01, PNorm = 27.7657, GNorm = 315.0626, lr_0 = 6.4931e-04
Validation auc = 0.742958
Epoch 260
Validation auc = 0.690376
Epoch 261
Validation auc = 0.736854
Epoch 262
Validation auc = 0.729812
Epoch 263
Validation auc = 0.674648
Epoch 264
Loss = 3.3629e-01, PNorm = 27.7695, GNorm = 51.4805, lr_0 = 6.4376e-04
Validation auc = 0.682160
Epoch 265
Validation auc = 0.697183
Epoch 266
Validation auc = 0.676056
Epoch 267
Validation auc = 0.665493
Epoch 268
Validation auc = 0.634272
Epoch 269
Loss = 2.0963e-01, PNorm = 27.7726, GNorm = 375.8720, lr_0 = 6.3826e-04
Validation auc = 0.709390
Epoch 270
Validation auc = 0.741315
Epoch 271
Validation auc = 0.676526
Epoch 272
Validation auc = 0.692019
Epoch 273
Validation auc = 0.721362
Epoch 274
Loss = 2.7584e-01, PNorm = 27.7758, GNorm = 136.8264, lr_0 = 6.3280e-04
Validation auc = 0.706808
Epoch 275
Validation auc = 0.690141
Epoch 276
Validation auc = 0.668075
Epoch 277
Validation auc = 0.723239
Epoch 278
Validation auc = 0.723944
Epoch 279
Loss = 2.6028e-01, PNorm = 27.7785, GNorm = 100.9759, lr_0 = 6.2739e-04
Validation auc = 0.659390
Epoch 280
Validation auc = 0.664319
Epoch 281
Validation auc = 0.708920
Epoch 282
Validation auc = 0.724883
Epoch 283
Validation auc = 0.692723
Epoch 284
Loss = 2.6074e-01, PNorm = 27.7814, GNorm = 262.1399, lr_0 = 6.2203e-04
Validation auc = 0.661737
Epoch 285
Validation auc = 0.724178
Epoch 286
Validation auc = 0.723239
Epoch 287
Validation auc = 0.642254
Epoch 288
Validation auc = 0.694131
Epoch 289
Loss = 8.5638e-03, PNorm = 27.7834, GNorm = 9.6904, lr_0 = 6.1671e-04
Validation auc = 0.736620
Epoch 290
Validation auc = 0.659859
Epoch 291
Validation auc = 0.735915
Epoch 292
Validation auc = 0.726761
Epoch 293
Validation auc = 0.685681
Epoch 294
Loss = 2.0760e+00, PNorm = 27.7859, GNorm = 942.3914, lr_0 = 6.1144e-04
Validation auc = 0.665023
Epoch 295
Validation auc = 0.718779
Epoch 296
Validation auc = 0.707981
Epoch 297
Validation auc = 0.662207
Epoch 298
Validation auc = 0.640376
Epoch 299
Loss = 4.7487e-01, PNorm = 27.7908, GNorm = 1.8238, lr_0 = 6.0621e-04
Validation auc = 0.730047
Model 0 best validation auc = 0.744131 on epoch 234
Loading pretrained parameter "ffn.1.weight".
Loading pretrained parameter "ffn.1.bias".
Loading pretrained parameter "ffn.4.weight".
Loading pretrained parameter "ffn.4.bias".
Loading pretrained parameter "ffn.7.weight".
Loading pretrained parameter "ffn.7.bias".
Moving model to cuda
Model 0 test auc = 0.641782
Ensemble test auc = 0.641782
Fold 9
Splitting data with seed 9
Class sizes
sars_cov_two_cl_protease_active 0: 89.69%, 1: 10.31%
Total size = 485 | train size = 485 | val size = 157 | test size = 162
With class_balance, effective train size = 100
Building model 0
MoleculeModel(
  (sigmoid): Sigmoid()
  (encoder): MPN()
  (ffn): Sequential(
    (0): Dropout(p=0.0, inplace=False)
    (1): Linear(in_features=300, out_features=400, bias=True)
    (2): ReLU()
    (3): Dropout(p=0.0, inplace=False)
    (4): Linear(in_features=400, out_features=400, bias=True)
    (5): ReLU()
    (6): Dropout(p=0.0, inplace=False)
    (7): Linear(in_features=400, out_features=1, bias=True)
  )
)
Number of parameters = 281,201
Moving model to cuda
Epoch 0
Validation auc = 0.487089
Epoch 1
Validation auc = 0.499765
Epoch 2
Validation auc = 0.504695
Epoch 3
Validation auc = 0.601408
Epoch 4
Loss = 2.7655e+01, PNorm = 27.3586, GNorm = 931.4077, lr_0 = 6.5000e-04
Validation auc = 0.554930
Epoch 5
Validation auc = 0.553521
Epoch 6
Validation auc = 0.676056
Epoch 7
Validation auc = 0.655869
Epoch 8
Validation auc = 0.628873
Epoch 9
Loss = 9.3335e+00, PNorm = 27.3745, GNorm = 171.9355, lr_0 = 9.9743e-04
Validation auc = 0.660329
Epoch 10
Validation auc = 0.590376
Epoch 11
Validation auc = 0.676056
Epoch 12
Validation auc = 0.611502
Epoch 13
Validation auc = 0.597653
Epoch 14
Loss = 3.3775e+00, PNorm = 27.3969, GNorm = 780.0479, lr_0 = 9.8890e-04
Validation auc = 0.631925
Epoch 15
Validation auc = 0.658685
Epoch 16
Validation auc = 0.701878
Epoch 17
Validation auc = 0.605399
Epoch 18
Validation auc = 0.659155
Epoch 19
Loss = 7.0816e+00, PNorm = 27.4137, GNorm = 1937.9789, lr_0 = 9.8045e-04
Validation auc = 0.671831
Epoch 20
Validation auc = 0.665258
Epoch 21
Validation auc = 0.670423
Epoch 22
Validation auc = 0.677230
Epoch 23
Validation auc = 0.692723
Epoch 24
Loss = 3.8995e+00, PNorm = 27.4262, GNorm = 897.3159, lr_0 = 9.7207e-04
Validation auc = 0.619718
Epoch 25
Validation auc = 0.623474
Epoch 26
Validation auc = 0.568545
Epoch 27
Validation auc = 0.558920
Epoch 28
Validation auc = 0.657277
Epoch 29
Loss = 6.5024e+00, PNorm = 27.4361, GNorm = 1858.2069, lr_0 = 9.6376e-04
Validation auc = 0.646009
Epoch 30
Validation auc = 0.631925
Epoch 31
Validation auc = 0.667606
Epoch 32
Validation auc = 0.641549
Epoch 33
Validation auc = 0.659155
Epoch 34
Loss = 6.6956e+00, PNorm = 27.4470, GNorm = 607.8109, lr_0 = 9.5552e-04
Validation auc = 0.622066
Epoch 35
Validation auc = 0.614789
Epoch 36
Validation auc = 0.646948
Epoch 37
Validation auc = 0.623944
Epoch 38
Validation auc = 0.631925
Epoch 39
Loss = 6.6481e+00, PNorm = 27.4594, GNorm = 1517.9384, lr_0 = 9.4735e-04
Validation auc = 0.620892
Epoch 40
Validation auc = 0.626761
Epoch 41
Validation auc = 0.651174
Epoch 42
Validation auc = 0.659624
Epoch 43
Validation auc = 0.702347
Epoch 44
Loss = 3.3540e+00, PNorm = 27.4737, GNorm = 792.0365, lr_0 = 9.3925e-04
Validation auc = 0.681221
Epoch 45
Validation auc = 0.684038
Epoch 46
Validation auc = 0.662911
Epoch 47
Validation auc = 0.634038
Epoch 48
Validation auc = 0.617840
Epoch 49
Loss = 4.1388e+00, PNorm = 27.4850, GNorm = 1998.6315, lr_0 = 9.3122e-04
Validation auc = 0.643427
Epoch 50
Validation auc = 0.584038
Epoch 51
Validation auc = 0.621831
Epoch 52
Validation auc = 0.675117
Epoch 53
Validation auc = 0.675587
Epoch 54
Loss = 2.7955e+00, PNorm = 27.4979, GNorm = 832.8458, lr_0 = 9.2326e-04
Validation auc = 0.665023
Epoch 55
Validation auc = 0.684272
Epoch 56
Validation auc = 0.671127
Epoch 57
Validation auc = 0.636150
Epoch 58
Validation auc = 0.591549
Epoch 59
Loss = 9.6719e+00, PNorm = 27.5129, GNorm = 1548.2495, lr_0 = 9.1537e-04
Validation auc = 0.632629
Epoch 60
Validation auc = 0.632160
Epoch 61
Validation auc = 0.657277
Epoch 62
Validation auc = 0.629108
Epoch 63
Validation auc = 0.661972
Epoch 64
Loss = 2.0681e+00, PNorm = 27.5265, GNorm = 177.1095, lr_0 = 9.0754e-04
Validation auc = 0.637559
Epoch 65
Validation auc = 0.650939
Epoch 66
Validation auc = 0.556808
Epoch 67
Validation auc = 0.676761
Epoch 68
Validation auc = 0.678873
Epoch 69
Loss = 6.7106e+00, PNorm = 27.5365, GNorm = 1889.3315, lr_0 = 8.9978e-04
Validation auc = 0.667136
Epoch 70
Validation auc = 0.674413
Epoch 71
Validation auc = 0.660563
Epoch 72
Validation auc = 0.711737
Epoch 73
Validation auc = 0.720188
Epoch 74
Loss = 6.6188e-01, PNorm = 27.5457, GNorm = 117.6290, lr_0 = 8.9209e-04
Validation auc = 0.706103
Epoch 75
Validation auc = 0.697418
Epoch 76
Validation auc = 0.662207
Epoch 77
Validation auc = 0.655164
Epoch 78
Validation auc = 0.630516
Epoch 79
Loss = 8.3409e-01, PNorm = 27.5546, GNorm = 43.8189, lr_0 = 8.8447e-04
Validation auc = 0.645540
Epoch 80
Validation auc = 0.593427
Epoch 81
Validation auc = 0.639437
Epoch 82
Validation auc = 0.638028
Epoch 83
Validation auc = 0.692254
Epoch 84
Loss = 1.8233e+00, PNorm = 27.5633, GNorm = 531.6648, lr_0 = 8.7691e-04
Validation auc = 0.668779
Epoch 85
Validation auc = 0.686385
Epoch 86
Validation auc = 0.684507
Epoch 87
Validation auc = 0.671831
Epoch 88
Validation auc = 0.627465
Epoch 89
Loss = 1.2340e+00, PNorm = 27.5725, GNorm = 105.6408, lr_0 = 8.6941e-04
Validation auc = 0.661972
Epoch 90
Validation auc = 0.623944
Epoch 91
Validation auc = 0.675352
Epoch 92
Validation auc = 0.630047
Epoch 93
Validation auc = 0.666901
Epoch 94
Loss = 6.3011e-01, PNorm = 27.5818, GNorm = 67.9830, lr_0 = 8.6198e-04
Validation auc = 0.651174
Epoch 95
Validation auc = 0.658920
Epoch 96
Validation auc = 0.676056
Epoch 97
Validation auc = 0.613146
Epoch 98
Validation auc = 0.656103
Epoch 99
Loss = 2.1005e+00, PNorm = 27.5899, GNorm = 1040.2547, lr_0 = 8.5461e-04
Validation auc = 0.684507
Epoch 100
Validation auc = 0.663146
Epoch 101
Validation auc = 0.644131
Epoch 102
Validation auc = 0.632629
Epoch 103
Validation auc = 0.568545
Epoch 104
Loss = 4.4517e+00, PNorm = 27.5964, GNorm = 288.0718, lr_0 = 8.4730e-04
Validation auc = 0.614085
Epoch 105
Validation auc = 0.671831
Epoch 106
Validation auc = 0.698122
Epoch 107
Validation auc = 0.711737
Epoch 108
Validation auc = 0.696714
Epoch 109
Loss = 1.9222e+00, PNorm = 27.6063, GNorm = 1079.3545, lr_0 = 8.4006e-04
Validation auc = 0.699531
Epoch 110
Validation auc = 0.670892
Epoch 111
Validation auc = 0.699061
Epoch 112
Validation auc = 0.691315
Epoch 113
Validation auc = 0.663146
Epoch 114
Loss = 2.0562e+00, PNorm = 27.6181, GNorm = 729.2562, lr_0 = 8.3288e-04
Validation auc = 0.688028
Epoch 115
Validation auc = 0.628169
Epoch 116
Validation auc = 0.653991
Epoch 117
Validation auc = 0.643662
Epoch 118
Validation auc = 0.644366
Epoch 119
Loss = 1.1576e+00, PNorm = 27.6268, GNorm = 710.4058, lr_0 = 8.2576e-04
Validation auc = 0.683568
Epoch 120
Validation auc = 0.639906
Epoch 121
Validation auc = 0.707512
Epoch 122
Validation auc = 0.677934
Epoch 123
Validation auc = 0.710329
Epoch 124
Loss = 2.3672e+00, PNorm = 27.6347, GNorm = 800.5525, lr_0 = 8.1870e-04
Validation auc = 0.687793
Epoch 125
Validation auc = 0.670423
Epoch 126
Validation auc = 0.683099
Epoch 127
Validation auc = 0.703756
Epoch 128
Validation auc = 0.679577
Epoch 129
Loss = 8.3351e-01, PNorm = 27.6441, GNorm = 209.5348, lr_0 = 8.1170e-04
Validation auc = 0.696244
Epoch 130
Validation auc = 0.709155
Epoch 131
Validation auc = 0.663146
Epoch 132
Validation auc = 0.716901
Epoch 133
Validation auc = 0.692723
Epoch 134
Loss = 6.1573e-01, PNorm = 27.6533, GNorm = 620.1047, lr_0 = 8.0476e-04
Validation auc = 0.683099
Epoch 135
Validation auc = 0.703756
Epoch 136
Validation auc = 0.701878
Epoch 137
Validation auc = 0.689437
Epoch 138
Validation auc = 0.682864
Epoch 139
Loss = 2.3684e-01, PNorm = 27.6605, GNorm = 78.9711, lr_0 = 7.9788e-04
Validation auc = 0.669718
Epoch 140
Validation auc = 0.672770
Epoch 141
Validation auc = 0.657746
Epoch 142
Validation auc = 0.642254
Epoch 143
Validation auc = 0.651174
Epoch 144
Loss = 1.9078e-01, PNorm = 27.6648, GNorm = 180.6889, lr_0 = 7.9106e-04
Validation auc = 0.631925
Epoch 145
Validation auc = 0.695775
Epoch 146
Validation auc = 0.683568
Epoch 147
Validation auc = 0.698357
Epoch 148
Validation auc = 0.700235
Epoch 149
Loss = 3.3902e-01, PNorm = 27.6688, GNorm = 137.4123, lr_0 = 7.8430e-04
Validation auc = 0.688498
Epoch 150
Validation auc = 0.622300
Epoch 151
Validation auc = 0.710094
Epoch 152
Validation auc = 0.651408
Epoch 153
Validation auc = 0.719953
Epoch 154
Loss = 3.1189e-01, PNorm = 27.6732, GNorm = 78.7471, lr_0 = 7.7759e-04
Validation auc = 0.702113
Epoch 155
Validation auc = 0.638263
Epoch 156
Validation auc = 0.694836
Epoch 157
Validation auc = 0.675352
Epoch 158
Validation auc = 0.708920
Epoch 159
Loss = 5.5103e+00, PNorm = 27.6806, GNorm = 740.4098, lr_0 = 7.7095e-04
Validation auc = 0.706808
Epoch 160
Validation auc = 0.624883
Epoch 161
Validation auc = 0.695305
Epoch 162
Validation auc = 0.714554
Epoch 163
Validation auc = 0.657277
Epoch 164
Loss = 2.8918e+00, PNorm = 27.6911, GNorm = 991.3027, lr_0 = 7.6436e-04
Validation auc = 0.671831
Epoch 165
Validation auc = 0.641784
Epoch 166
Validation auc = 0.708451
Epoch 167
Validation auc = 0.665728
Epoch 168
Validation auc = 0.611502
Epoch 169
Loss = 4.1875e+00, PNorm = 27.7047, GNorm = 184.5043, lr_0 = 7.5782e-04
Validation auc = 0.685915
Epoch 170
Validation auc = 0.697183
Epoch 171
Validation auc = 0.669484
Epoch 172
Validation auc = 0.700000
Epoch 173
Validation auc = 0.666667
Epoch 174
Loss = 8.7763e-01, PNorm = 27.7174, GNorm = 340.0657, lr_0 = 7.5134e-04
Validation auc = 0.639671
Epoch 175
Validation auc = 0.671831
Epoch 176
Validation auc = 0.672535
Epoch 177
Validation auc = 0.670657
Epoch 178
Validation auc = 0.703756
Epoch 179
Loss = 1.2144e+00, PNorm = 27.7264, GNorm = 447.5182, lr_0 = 7.4492e-04
Validation auc = 0.653521
Epoch 180
Validation auc = 0.689202
Epoch 181
Validation auc = 0.701643
Epoch 182
Validation auc = 0.625822
Epoch 183
Validation auc = 0.719014
Epoch 184
Loss = 1.9335e+00, PNorm = 27.7335, GNorm = 850.3437, lr_0 = 7.3855e-04
Validation auc = 0.728638
Epoch 185
Validation auc = 0.646948
Epoch 186
Validation auc = 0.719953
Epoch 187
Validation auc = 0.709390
Epoch 188
Validation auc = 0.621596
Epoch 189
Loss = 3.5855e-01, PNorm = 27.7410, GNorm = 97.6659, lr_0 = 7.3224e-04
Validation auc = 0.703286
Epoch 190
Validation auc = 0.698592
Epoch 191
Validation auc = 0.677700
Epoch 192
Validation auc = 0.709390
Epoch 193
Validation auc = 0.723005
Epoch 194
Loss = 1.2114e-01, PNorm = 27.7472, GNorm = 57.7009, lr_0 = 7.2598e-04
Validation auc = 0.663146
Epoch 195
Validation auc = 0.672535
Epoch 196
Validation auc = 0.705634
Epoch 197
Validation auc = 0.638967
Epoch 198
Validation auc = 0.713380
Epoch 199
Loss = 1.4465e+00, PNorm = 27.7541, GNorm = 390.8477, lr_0 = 7.1977e-04
Validation auc = 0.704930
Epoch 200
Validation auc = 0.638732
Epoch 201
Validation auc = 0.715962
Epoch 202
Validation auc = 0.715728
Epoch 203
Validation auc = 0.656103
Epoch 204
Loss = 1.1738e+00, PNorm = 27.7622, GNorm = 1016.0295, lr_0 = 7.1362e-04
Validation auc = 0.715258
Epoch 205
Validation auc = 0.689437
Epoch 206
Validation auc = 0.682394
Epoch 207
Validation auc = 0.685915
Epoch 208
Validation auc = 0.710329
Epoch 209
Loss = 1.2570e+00, PNorm = 27.7710, GNorm = 560.8024, lr_0 = 7.0752e-04
Validation auc = 0.661972
Epoch 210
Validation auc = 0.700469
Epoch 211
Validation auc = 0.729812
Epoch 212
Validation auc = 0.684742
Epoch 213
Validation auc = 0.690376
Epoch 214
Loss = 1.1409e+00, PNorm = 27.7801, GNorm = 326.1973, lr_0 = 7.0147e-04
Validation auc = 0.676526
Epoch 215
Validation auc = 0.610329
Epoch 216
Validation auc = 0.681690
Epoch 217
Validation auc = 0.676995
Epoch 218
Validation auc = 0.635211
Epoch 219
Loss = 4.9578e-01, PNorm = 27.7869, GNorm = 54.4567, lr_0 = 6.9548e-04
Validation auc = 0.687793
Epoch 220
Validation auc = 0.694836
Epoch 221
Validation auc = 0.689437
Epoch 222
Validation auc = 0.707981
Epoch 223
Validation auc = 0.712676
Epoch 224
Loss = 1.1093e+00, PNorm = 27.7923, GNorm = 886.5234, lr_0 = 6.8953e-04
Validation auc = 0.722535
Epoch 225
Validation auc = 0.717840
Epoch 226
Validation auc = 0.625822
Epoch 227
Validation auc = 0.736150
Epoch 228
Validation auc = 0.737559
Epoch 229
Loss = 7.5221e-01, PNorm = 27.7994, GNorm = 71.4519, lr_0 = 6.8364e-04
Validation auc = 0.657746
Epoch 230
Validation auc = 0.728169
Epoch 231
Validation auc = 0.709390
Epoch 232
Validation auc = 0.654695
Epoch 233
Validation auc = 0.692958
Epoch 234
Loss = 2.3711e+00, PNorm = 27.8093, GNorm = 753.8468, lr_0 = 6.7779e-04
Validation auc = 0.679812
Epoch 235
Validation auc = 0.659624
Epoch 236
Validation auc = 0.684038
Epoch 237
Validation auc = 0.670188
Epoch 238
Validation auc = 0.672066
Epoch 239
Loss = 3.2049e+00, PNorm = 27.8195, GNorm = 1787.8433, lr_0 = 6.7200e-04
Validation auc = 0.720423
Epoch 240
Validation auc = 0.687089
Epoch 241
Validation auc = 0.646479
Epoch 242
Validation auc = 0.718310
Epoch 243
Validation auc = 0.628169
Epoch 244
Loss = 6.4324e+00, PNorm = 27.8320, GNorm = 507.5332, lr_0 = 6.6625e-04
Validation auc = 0.692254
Epoch 245
Validation auc = 0.657512
Epoch 246
Validation auc = 0.665258
Epoch 247
Validation auc = 0.678404
Epoch 248
Validation auc = 0.642254
Epoch 249
Loss = 4.3916e+00, PNorm = 27.8509, GNorm = 851.2156, lr_0 = 6.6056e-04
Validation auc = 0.682864
Epoch 250
Validation auc = 0.712441
Epoch 251
Validation auc = 0.690610
Epoch 252
Validation auc = 0.692254
Epoch 253
Validation auc = 0.707512
Epoch 254
Loss = 2.1883e+00, PNorm = 27.8663, GNorm = 183.5701, lr_0 = 6.5491e-04
Validation auc = 0.729108
Epoch 255
Validation auc = 0.661268
Epoch 256
Validation auc = 0.708451
Epoch 257
Validation auc = 0.725822
Epoch 258
Validation auc = 0.693427
Epoch 259
Loss = 9.1440e-01, PNorm = 27.8759, GNorm = 38.4643, lr_0 = 6.4931e-04
Validation auc = 0.746009
Epoch 260
Validation auc = 0.713146
Epoch 261
Validation auc = 0.743192
Epoch 262
Validation auc = 0.720657
Epoch 263
Validation auc = 0.718310
Epoch 264
Loss = 3.1108e-01, PNorm = 27.8840, GNorm = 88.9800, lr_0 = 6.4376e-04
Validation auc = 0.728169
Epoch 265
Validation auc = 0.676526
Epoch 266
Validation auc = 0.635211
Epoch 267
Validation auc = 0.693897
Epoch 268
Validation auc = 0.720188
Epoch 269
Loss = 1.3901e+00, PNorm = 27.8920, GNorm = 73.8107, lr_0 = 6.3826e-04
Validation auc = 0.643662
Epoch 270
Validation auc = 0.739202
Epoch 271
Validation auc = 0.728169
Epoch 272
Validation auc = 0.709390
Epoch 273
Validation auc = 0.695540
Epoch 274
Loss = 3.3177e-01, PNorm = 27.8998, GNorm = 111.2653, lr_0 = 6.3280e-04
Validation auc = 0.713146
Epoch 275
Validation auc = 0.720188
Epoch 276
Validation auc = 0.668545
Epoch 277
Validation auc = 0.688732
Epoch 278
Validation auc = 0.719953
Epoch 279
Loss = 6.4299e-01, PNorm = 27.9050, GNorm = 272.6891, lr_0 = 6.2739e-04
Validation auc = 0.730282
Epoch 280
Validation auc = 0.694601
Epoch 281
Validation auc = 0.705869
Epoch 282
Validation auc = 0.753286
Epoch 283
Validation auc = 0.732629
Epoch 284
Loss = 1.0948e-01, PNorm = 27.9088, GNorm = 75.2059, lr_0 = 6.2203e-04
Validation auc = 0.694366
Epoch 285
Validation auc = 0.684507
Epoch 286
Validation auc = 0.730516
Epoch 287
Validation auc = 0.716197
Epoch 288
Validation auc = 0.633099
Epoch 289
Loss = 2.8759e-01, PNorm = 27.9124, GNorm = 192.5739, lr_0 = 6.1671e-04
Validation auc = 0.632160
Epoch 290
Validation auc = 0.670892
Epoch 291
Validation auc = 0.701878
Epoch 292
Validation auc = 0.640141
Epoch 293
Validation auc = 0.662676
Epoch 294
Loss = 1.4788e-02, PNorm = 27.9154, GNorm = 7.5383, lr_0 = 6.1144e-04
Validation auc = 0.700939
Epoch 295
Validation auc = 0.707981
Epoch 296
Validation auc = 0.695540
Epoch 297
Validation auc = 0.665728
Epoch 298
Validation auc = 0.678873
Epoch 299
Loss = 2.4893e-02, PNorm = 27.9175, GNorm = 66.8293, lr_0 = 6.0621e-04
Validation auc = 0.685446
Model 0 best validation auc = 0.753286 on epoch 282
Loading pretrained parameter "ffn.1.weight".
Loading pretrained parameter "ffn.1.bias".
Loading pretrained parameter "ffn.4.weight".
Loading pretrained parameter "ffn.4.bias".
Loading pretrained parameter "ffn.7.weight".
Loading pretrained parameter "ffn.7.bias".
Moving model to cuda
Model 0 test auc = 0.630945
Ensemble test auc = 0.630945
10-fold cross validation
	Seed 0 ==> test auc = 0.566526
	Seed 1 ==> test auc = 0.645695
	Seed 2 ==> test auc = 0.629741
	Seed 3 ==> test auc = 0.722757
	Seed 4 ==> test auc = 0.717640
	Seed 5 ==> test auc = 0.636063
	Seed 6 ==> test auc = 0.606261
	Seed 7 ==> test auc = 0.714630
	Seed 8 ==> test auc = 0.641782
	Seed 9 ==> test auc = 0.630945
Overall test auc = 0.651204 +/- 0.048955
Elapsed time = 0:03:24
